N-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide

C21H18ClN5O2 — CID 19271177

IUPACN-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2)cc1Cl)c1ccn(COc2ccccc2)n1
InChIInChI=1S/C21H18ClN5O2/c22-18-14-27(13-16-7-3-1-4-8-16)25-20(18)23-21(28)19-11-12-26(24-19)15-29-17-9-5-2-6-10-17/h1-12,14H,13,15H2,(H,23,25,28)
InChIKeyCAPAUJBEXBMUCT-UHFFFAOYSA-N
MW407.86 g/mol
LogP4.07
Rot. Bonds7

About N-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide

N-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide (PubChem CID 19271177) has the molecular formula C21H18ClN5O2 and a molecular weight of 407.86 g/mol. Its IUPAC name is N-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide
PubChem CID19271177
Molecular FormulaC21H18ClN5O2
Molecular Weight407.86 g/mol
Exact Mass407.11
IUPAC NameN-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1nn(Cc2ccccc2)cc1Cl)c1ccn(COc2ccccc2)n1
InChIInChI=1S/C21H18ClN5O2/c22-18-14-27(13-16-7-3-1-4-8-16)25-20(18)23-21(28)19-11-12-26(24-19)15-29-17-9-5-2-6-10-17/h1-12,14H,13,15H2,(H,23,25,28)
InChIKeyCAPAUJBEXBMUCT-UHFFFAOYSA-N
XLogP4.07
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273496
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271258
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271176
N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274093
1-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19272406
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277524
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270047
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19280303
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19276566
N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19265237
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-1-[(2,6-dimethoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19277219
1-[(4-bromophenoxy)methyl]-N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19272410

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide?
The IUPAC name of N-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide (CID 19271177) is N-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide is O=C(Nc1nn(Cc2ccccc2)cc1Cl)c1ccn(COc2ccccc2)n1.
What is the InChIKey of N-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide?
The InChIKey is CAPAUJBEXBMUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O2/c22-18-14-27(13-16-7-3-1-4-8-16)25-20(18)23-21(28)19-11-12-26(24-19)15-29-17-9-5-2-6-10-17/h1-12,14H,13,15H2,(H,23,25,28).
What are the key properties of N-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide?
N-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide has a molecular weight of 407.86 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-4-chloropyrazol-3-yl)-1-(phenoxymethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19271177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).