N-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]amino]-4-oxobutyl]-4-methoxybenzamide

C21H21ClN4O3 — CID 86896456

IUPACN-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]amino]-4-oxobutyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCCC(=O)Nc2cnn(-c3ccccc3Cl)c2)cc1
InChIInChI=1S/C21H21ClN4O3/c1-29-17-10-8-15(9-11-17)21(28)23-12-4-7-20(27)25-16-13-24-26(14-16)19-6-3-2-5-18(19)22/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3,(H,23,28)(H,25,27)
InChIKeyDQEYKSNVDQOFTQ-UHFFFAOYSA-N
MW412.88 g/mol
LogP3.68
Rot. Bonds8

About N-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]amino]-4-oxobutyl]-4-methoxybenzamide

N-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]amino]-4-oxobutyl]-4-methoxybenzamide (PubChem CID 86896456) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is N-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]amino]-4-oxobutyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]amino]-4-oxobutyl]-4-methoxybenzamide
PubChem CID86896456
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC NameN-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]amino]-4-oxobutyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCCC(=O)Nc2cnn(-c3ccccc3Cl)c2)cc1
InChIInChI=1S/C21H21ClN4O3/c1-29-17-10-8-15(9-11-17)21(28)23-12-4-7-20(27)25-16-13-24-26(14-16)19-6-3-2-5-18(19)22/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3,(H,23,28)(H,25,27)
InChIKeyDQEYKSNVDQOFTQ-UHFFFAOYSA-N
XLogP3.68
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 8884300
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-methoxybenzamide
CID 19410382
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4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-N-(1-phenylpyrazol-4-yl)benzamide
CID 86848803
S-[4-[4-[(4-methoxybenzoyl)amino]butanoylamino]phenyl] N,N-dimethylcarbamothioate
CID 56579773
N-[4-(3-chloro-2-pyrazol-1-ylanilino)-4-oxobutyl]benzamide
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4-chloro-N-[4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutyl]benzamide
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N-[1-(2-chlorophenyl)pyrazol-4-yl]-2-[(2S)-oxolan-2-yl]acetamide
CID 95614424
5-chloro-2-ethylsulfanyl-N-[4-(4-methoxyanilino)-4-oxobutyl]pyrimidine-4-carboxamide
CID 51065633

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]amino]-4-oxobutyl]-4-methoxybenzamide?
The IUPAC name of N-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]amino]-4-oxobutyl]-4-methoxybenzamide (CID 86896456) is N-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]amino]-4-oxobutyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]amino]-4-oxobutyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]amino]-4-oxobutyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCCC(=O)Nc2cnn(-c3ccccc3Cl)c2)cc1.
What is the InChIKey of N-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]amino]-4-oxobutyl]-4-methoxybenzamide?
The InChIKey is DQEYKSNVDQOFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-29-17-10-8-15(9-11-17)21(28)23-12-4-7-20(27)25-16-13-24-26(14-16)19-6-3-2-5-18(19)22/h2-3,5-6,8-11,13-14H,4,7,12H2,1H3,(H,23,28)(H,25,27).
What are the key properties of N-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]amino]-4-oxobutyl]-4-methoxybenzamide?
N-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]amino]-4-oxobutyl]-4-methoxybenzamide has a molecular weight of 412.88 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(2-chlorophenyl)pyrazol-4-yl]amino]-4-oxobutyl]-4-methoxybenzamide is sourced from PubChem (CID 86896456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).