1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide

C22H20ClN5O — CID 34584858

IUPAC1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1ccccc1Cn1cccn1)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C22H20ClN5O/c23-21-9-4-3-8-19(21)15-28-16-20(13-26-28)22(29)24-12-17-6-1-2-7-18(17)14-27-11-5-10-25-27/h1-11,13,16H,12,14-15H2,(H,24,29)
InChIKeyQFVUAIYCCAAKCV-UHFFFAOYSA-N
MW405.89 g/mol
LogP3.76
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 34584858) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID34584858
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C(NCc1ccccc1Cn1cccn1)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C22H20ClN5O/c23-21-9-4-3-8-19(21)15-28-16-20(13-26-28)22(29)24-12-17-6-1-2-7-18(17)14-27-11-5-10-25-27/h1-11,13,16H,12,14-15H2,(H,24,29)
InChIKeyQFVUAIYCCAAKCV-UHFFFAOYSA-N
XLogP3.76
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 34584858) is 1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide is O=C(NCc1ccccc1Cn1cccn1)c1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is QFVUAIYCCAAKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c23-21-9-4-3-8-19(21)15-28-16-20(13-26-28)22(29)24-12-17-6-1-2-7-18(17)14-27-11-5-10-25-27/h1-11,13,16H,12,14-15H2,(H,24,29).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 405.89 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 34584858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).