acetic acid;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one

C21H21ClN4O3 — CID 158702601

IUPACacetic acid;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one
SMILESCC(=O)O.O=C1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C19H17ClN4O.C2H4O2/c20-14-5-1-12(2-6-14)18-17(16-9-10-21-11-22-16)19(24-23-18)13-3-7-15(25)8-4-13;1-2(3)4/h1-2,5-6,9-11,13H,3-4,7-8H2,(H,23,24);1H3,(H,3,4)
InChIKeyIHSQCKKCMZSVBW-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.50
Rot. Bonds3

About acetic acid;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one

acetic acid;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one (PubChem CID 158702601) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is acetic acid;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Nameacetic acid;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one
PubChem CID158702601
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Nameacetic acid;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one
SMILESCC(=O)O.O=C1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1
InChIInChI=1S/C19H17ClN4O.C2H4O2/c20-14-5-1-12(2-6-14)18-17(16-9-10-21-11-22-16)19(24-23-18)13-3-7-15(25)8-4-13;1-2(3)4/h1-2,5-6,9-11,13H,3-4,7-8H2,(H,23,24);1H3,(H,3,4)
InChIKeyIHSQCKKCMZSVBW-UHFFFAOYSA-N
XLogP4.50
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Sd-0006
CID 9865587
2-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanol
CID 9827288
1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methylpropan-2-ol
CID 9844525
p38 MAP Kinase Inhibitor V
CID 9884921
4-[3-(1-acetylpiperidin-4-yl)-5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine
CID 22066045
4-(3-(4-chlorophenyl)-1H-pyrazol-4-yl)-N-isopropylpyrimidin-2-amine
CID 44591675
4-(3-(4-chlorophenyl)-1H-pyrazol-4-yl)-N-cyclohexylpyrimidin-2-amine
CID 44591677
(R)-3-(4-(3-(4-chlorophenyl)-1H-pyrazol-4-yl)pyrimidin-2-ylamino)butanoic acid
CID 44591702
2-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methylpropan-1-ol
CID 46884695
4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)-N,N-dimethylpiperidine-1-carboxamide
CID 46884779
2-(2-(2-(2-(1H-Pyrazol-4-ylamino)-5-chloropyrimidin-4-yl)ethyl)phenyl)propanamide
CID 73297206
4-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine
CID 22037484

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one?
The IUPAC name of acetic acid;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one (CID 158702601) is acetic acid;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one.
What is the SMILES notation for acetic acid;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one?
The canonical SMILES for acetic acid;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one is CC(=O)O.O=C1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1.
What is the InChIKey of acetic acid;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one?
The InChIKey is IHSQCKKCMZSVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O.C2H4O2/c20-14-5-1-12(2-6-14)18-17(16-9-10-21-11-22-16)19(24-23-18)13-3-7-15(25)8-4-13;1-2(3)4/h1-2,5-6,9-11,13H,3-4,7-8H2,(H,23,24);1H3,(H,3,4).
What are the key properties of acetic acid;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one?
acetic acid;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one has a molecular weight of 412.88 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]cyclohexan-1-one is sourced from PubChem (CID 158702601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).