1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylpyrazole-4-carboxamide

C22H22ClN3O2 — CID 4792414

IUPAC1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylpyrazole-4-carboxamide
SMILESO=C(NCC1CCCO1)c1cn(Cc2ccccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C22H22ClN3O2/c23-20-11-5-4-9-17(20)14-26-15-19(21(25-26)16-7-2-1-3-8-16)22(27)24-13-18-10-6-12-28-18/h1-5,7-9,11,15,18H,6,10,12-14H2,(H,24,27)
InChIKeyFKQDNYGVUAIDCT-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.16
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylpyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylpyrazole-4-carboxamide (PubChem CID 4792414) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylpyrazole-4-carboxamide
PubChem CID4792414
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylpyrazole-4-carboxamide
SMILESO=C(NCC1CCCO1)c1cn(Cc2ccccc2Cl)nc1-c1ccccc1
InChIInChI=1S/C22H22ClN3O2/c23-20-11-5-4-9-17(20)14-26-15-19(21(25-26)16-7-2-1-3-8-16)22(27)24-13-18-10-6-12-28-18/h1-5,7-9,11,15,18H,6,10,12-14H2,(H,24,27)
InChIKeyFKQDNYGVUAIDCT-UHFFFAOYSA-N
XLogP4.16
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylpyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylpyrazole-4-carboxamide (CID 4792414) is 1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylpyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylpyrazole-4-carboxamide is O=C(NCC1CCCO1)c1cn(Cc2ccccc2Cl)nc1-c1ccccc1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylpyrazole-4-carboxamide?
The InChIKey is FKQDNYGVUAIDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c23-20-11-5-4-9-17(20)14-26-15-19(21(25-26)16-7-2-1-3-8-16)22(27)24-13-18-10-6-12-28-18/h1-5,7-9,11,15,18H,6,10,12-14H2,(H,24,27).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylpyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylpyrazole-4-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-(oxolan-2-ylmethyl)-3-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 4792414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).