1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide

C26H27ClFN5O2 — CID 19345685

IUPAC1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide
SMILESCc1cc(NC(=O)c2ccn(COc3ccc(C(C)(C)C)cc3)n2)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C26H27ClFN5O2/c1-17-13-24(31-33(17)15-18-5-8-20(28)14-22(18)27)29-25(34)23-11-12-32(30-23)16-35-21-9-6-19(7-10-21)26(2,3)4/h5-14H,15-16H2,1-4H3,(H,29,31,34)
InChIKeyYRBBAEUTPKCQKG-UHFFFAOYSA-N
MW495.99 g/mol
LogP5.82
Rot. Bonds7

About 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide

1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19345685) has the molecular formula C26H27ClFN5O2 and a molecular weight of 495.99 g/mol. Its IUPAC name is 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide
PubChem CID19345685
Molecular FormulaC26H27ClFN5O2
Molecular Weight495.99 g/mol
Exact Mass495.18
IUPAC Name1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide
SMILESCc1cc(NC(=O)c2ccn(COc3ccc(C(C)(C)C)cc3)n2)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C26H27ClFN5O2/c1-17-13-24(31-33(17)15-18-5-8-20(28)14-22(18)27)29-25(34)23-11-12-32(30-23)16-35-21-9-6-19(7-10-21)26(2,3)4/h5-14H,15-16H2,1-4H3,(H,29,31,34)
InChIKeyYRBBAEUTPKCQKG-UHFFFAOYSA-N
XLogP5.82
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-tert-butylphenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide
CID 19284121
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19345634
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19337365
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19335348
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19345682
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19345604
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(3,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19276297
N-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273787
N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19337615
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265556
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-chlorophenoxy)methyl]furan-2-carboxamide
CID 19345522
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(4-ethylphenoxy)methyl]furan-2-carboxamide
CID 19345533

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide (CID 19345685) is 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide is Cc1cc(NC(=O)c2ccn(COc3ccc(C(C)(C)C)cc3)n2)nn1Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide?
The InChIKey is YRBBAEUTPKCQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O2/c1-17-13-24(31-33(17)15-18-5-8-20(28)14-22(18)27)29-25(34)23-11-12-32(30-23)16-35-21-9-6-19(7-10-21)26(2,3)4/h5-14H,15-16H2,1-4H3,(H,29,31,34).
What are the key properties of 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide?
1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 495.99 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19345685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).