N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

C16H17N5O3 — CID 110207461

IUPACN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
SMILESCc1n[nH]c(C)c1NC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C16H17N5O3/c1-8-14(9(2)21-20-8)19-13(22)7-12-16(24)17-11-6-4-3-5-10(11)15(23)18-12/h3-6,12H,7H2,1-2H3,(H,17,24)(H,18,23)(H,19,22)(H,20,21)/t12-/m1/s1
InChIKeyJWMVPFXHQHNMRU-GFCCVEGCSA-N
MW327.34 g/mol
LogP1.11
Rot. Bonds3

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

N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (PubChem CID 110207461) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
PubChem CID110207461
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
SMILESCc1n[nH]c(C)c1NC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C16H17N5O3/c1-8-14(9(2)21-20-8)19-13(22)7-12-16(24)17-11-6-4-3-5-10(11)15(23)18-12/h3-6,12H,7H2,1-2H3,(H,17,24)(H,18,23)(H,19,22)(H,20,21)/t12-/m1/s1
InChIKeyJWMVPFXHQHNMRU-GFCCVEGCSA-N
XLogP1.11
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methylphenyl)acetamide
CID 75465802
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 127254725
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(5-phenyl-1H-1,2,4-triazol-3-yl)acetamide
CID 122170084
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 52905317
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(2-ethylphenyl)acetamide
CID 118985657
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-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 110206631
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-methoxyphenyl)acetamide
CID 51836525
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 97263551
N-(5-chloro-2-pyridinyl)-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
CID 122170063
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-(1H-imidazol-2-yl)acetamide
CID 118985960

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (CID 110207461) is N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.
What is the SMILES notation for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The canonical SMILES for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is Cc1n[nH]c(C)c1NC(=O)C[C@H]1NC(=O)c2ccccc2NC1=O.
What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The InChIKey is JWMVPFXHQHNMRU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-8-14(9(2)21-20-8)19-13(22)7-12-16(24)17-11-6-4-3-5-10(11)15(23)18-12/h3-6,12H,7H2,1-2H3,(H,17,24)(H,18,23)(H,19,22)(H,20,21)/t12-/m1/s1.
What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide has a molecular weight of 327.34 g/mol, XLogP of 1.11, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is sourced from PubChem (CID 110207461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).