4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[1-(4-fluorophenyl)ethyl]cyclohexan-1-amine;1-(4-fluorophenyl)ethanamine

C54H54Cl2F2N10O — CID 158064420

IUPAC4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[1-(4-fluorophenyl)ethyl]cyclohexan-1-amine;1-(4-fluorophenyl)ethanamine
SMILESCC(N)c1ccc(F)cc1.CC(NC1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1)c1ccc(F)cc1.O=C1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C27H27ClFN5.C19H17ClN4O.C8H10FN/c1-17(18-4-10-22(29)11-5-18)32-23-12-6-20(7-13-23)27-25(24-14-15-30-16-31-24)26(33-34-27)19-2-8-21(28)9-3-19;20-14-5-1-12(2-6-14)18-17(16-9-10-21-11-22-16)19(24-23-18)13-3-7-15(25)8-4-13;1-6(10)7-2-4-8(9)5-3-7/h2-5,8-11,14-17,20,23,32H,6-7,12-13H2,1H3,(H,33,34);1-2,5-6,9-11,13H,3-4,7-8H2,(H,23,24);2-6H,10H2,1H3
InChIKeyFLAXJXUXWNUCIH-UHFFFAOYSA-N
MW968.00 g/mol
LogP12.96
Rot. Bonds10

About 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[1-(4-fluorophenyl)ethyl]cyclohexan-1-amine;1-(4-fluorophenyl)ethanamine

4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[1-(4-fluorophenyl)ethyl]cyclohexan-1-amine;1-(4-fluorophenyl)ethanamine (PubChem CID 158064420) has the molecular formula C54H54Cl2F2N10O and a molecular weight of 968.00 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[1-(4-fluorophenyl)ethyl]cyclohexan-1-amine;1-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[1-(4-fluorophenyl)ethyl]cyclohexan-1-amine;1-(4-fluorophenyl)ethanamine
PubChem CID158064420
Molecular FormulaC54H54Cl2F2N10O
Molecular Weight968.00 g/mol
Exact Mass966.38
IUPAC Name4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[1-(4-fluorophenyl)ethyl]cyclohexan-1-amine;1-(4-fluorophenyl)ethanamine
SMILESCC(N)c1ccc(F)cc1.CC(NC1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1)c1ccc(F)cc1.O=C1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C27H27ClFN5.C19H17ClN4O.C8H10FN/c1-17(18-4-10-22(29)11-5-18)32-23-12-6-20(7-13-23)27-25(24-14-15-30-16-31-24)26(33-34-27)19-2-8-21(28)9-3-19;20-14-5-1-12(2-6-14)18-17(16-9-10-21-11-22-16)19(24-23-18)13-3-7-15(25)8-4-13;1-6(10)7-2-4-8(9)5-3-7/h2-5,8-11,14-17,20,23,32H,6-7,12-13H2,1H3,(H,33,34);1-2,5-6,9-11,13H,3-4,7-8H2,(H,23,24);2-6H,10H2,1H3
InChIKeyFLAXJXUXWNUCIH-UHFFFAOYSA-N
XLogP12.96
TPSA164.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.00
LogP ≤ 512.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[1-(4-fluorophenyl)ethyl]cyclohexan-1-amine;1-(4-fluorophenyl)ethanamine with MolForge

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Related Compounds

4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexan-1-amine
CID 10073674
4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclohexan-1-amine
CID 60084400
4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[1-(4-fluorophenyl)ethyl]cyclohexan-1-amine
CID 60084441
1-[4-[3-(4-chloro-2-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexyl]propan-1-one
CID 60108391
4-[3-(3,4-difluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine
CID 160799149
4-[3-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;2,2,2-trifluoroacetic acid
CID 169427718
4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexanone
CID 60084392
1-[4-[4-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 60084399
1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexyl]propan-1-one
CID 60108399
1-[4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexyl]-N,N-dimethylmethanamine;bis(4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-propan-2-ylcyclohexan-1-amine)
CID 157345025
4-[3-(4-chlorophenyl)-5-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]pyrimidine;4-[3-(4-chlorophenyl)-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;4-fluorobenzaldehyde;methane
CID 157704632
tert-butyl 4-[3-(4-chlorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 158717697

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[1-(4-fluorophenyl)ethyl]cyclohexan-1-amine;1-(4-fluorophenyl)ethanamine?
The IUPAC name of 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[1-(4-fluorophenyl)ethyl]cyclohexan-1-amine;1-(4-fluorophenyl)ethanamine (CID 158064420) is 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[1-(4-fluorophenyl)ethyl]cyclohexan-1-amine;1-(4-fluorophenyl)ethanamine.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[1-(4-fluorophenyl)ethyl]cyclohexan-1-amine;1-(4-fluorophenyl)ethanamine?
The canonical SMILES for 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[1-(4-fluorophenyl)ethyl]cyclohexan-1-amine;1-(4-fluorophenyl)ethanamine is CC(N)c1ccc(F)cc1.CC(NC1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1)c1ccc(F)cc1.O=C1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[1-(4-fluorophenyl)ethyl]cyclohexan-1-amine;1-(4-fluorophenyl)ethanamine?
The InChIKey is FLAXJXUXWNUCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5.C19H17ClN4O.C8H10FN/c1-17(18-4-10-22(29)11-5-18)32-23-12-6-20(7-13-23)27-25(24-14-15-30-16-31-24)26(33-34-27)19-2-8-21(28)9-3-19;20-14-5-1-12(2-6-14)18-17(16-9-10-21-11-22-16)19(24-23-18)13-3-7-15(25)8-4-13;1-6(10)7-2-4-8(9)5-3-7/h2-5,8-11,14-17,20,23,32H,6-7,12-13H2,1H3,(H,33,34);1-2,5-6,9-11,13H,3-4,7-8H2,(H,23,24);2-6H,10H2,1H3.
What are the key properties of 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[1-(4-fluorophenyl)ethyl]cyclohexan-1-amine;1-(4-fluorophenyl)ethanamine?
4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[1-(4-fluorophenyl)ethyl]cyclohexan-1-amine;1-(4-fluorophenyl)ethanamine has a molecular weight of 968.00 g/mol, XLogP of 12.96, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]-N-[1-(4-fluorophenyl)ethyl]cyclohexan-1-amine;1-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 158064420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).