N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

C21H18ClN5O3 — CID 126418195

IUPACN-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C21H18ClN5O3/c22-16-7-3-1-5-13(16)11-27-12-14(10-23-27)24-19(28)9-18-21(30)25-17-8-4-2-6-15(17)20(29)26-18/h1-8,10,12,18H,9,11H2,(H,24,28)(H,25,30)(H,26,29)/t18-/m0/s1
InChIKeyQNTPMUBTTNUZCW-SFHVURJKSA-N
MW423.86 g/mol
LogP2.66
Rot. Bonds5

About N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (PubChem CID 126418195) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
PubChem CID126418195
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC NameN-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C21H18ClN5O3/c22-16-7-3-1-5-13(16)11-27-12-14(10-23-27)24-19(28)9-18-21(30)25-17-8-4-2-6-15(17)20(29)26-18/h1-8,10,12,18H,9,11H2,(H,24,28)(H,25,30)(H,26,29)/t18-/m0/s1
InChIKeyQNTPMUBTTNUZCW-SFHVURJKSA-N
XLogP2.66
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bicyclo[2.2.1]heptanyl)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19397715
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-ethylphenyl)acetamide
CID 118985657
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524916
N-(1,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 98207426
N-(5-bromo-2-pyridinyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 126417443
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methylphenyl)acetamide
CID 75465802
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(6-methoxy-3-pyridinyl)acetamide
CID 122131496
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1H-imidazol-2-yl)acetamide
CID 118985960
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-pyrazol-1-ylethyl)acetamide
CID 127253065
N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51842358
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 75768951
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 90489229

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (CID 126418195) is N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The InChIKey is QNTPMUBTTNUZCW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c22-16-7-3-1-5-13(16)11-27-12-14(10-23-27)24-19(28)9-18-21(30)25-17-8-4-2-6-15(17)20(29)26-18/h1-8,10,12,18H,9,11H2,(H,24,28)(H,25,30)(H,26,29)/t18-/m0/s1.
What are the key properties of N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide has a molecular weight of 423.86 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is sourced from PubChem (CID 126418195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).