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

C16H17N5O3 — CID 127253065

IUPAC2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-pyrazol-1-ylethyl)acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCCn1cccn1
InChIInChI=1S/C16H17N5O3/c22-14(17-7-9-21-8-3-6-18-21)10-13-16(24)19-12-5-2-1-4-11(12)15(23)20-13/h1-6,8,13H,7,9-10H2,(H,17,22)(H,19,24)(H,20,23)/t13-/m0/s1
InChIKeyABIPNEIYGUFGBP-ZDUSSCGKSA-N
MW327.34 g/mol
LogP0.14
Rot. Bonds5

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

2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-pyrazol-1-ylethyl)acetamide (PubChem CID 127253065) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-pyrazol-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-pyrazol-1-ylethyl)acetamide
PubChem CID127253065
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-pyrazol-1-ylethyl)acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCCn1cccn1
InChIInChI=1S/C16H17N5O3/c22-14(17-7-9-21-8-3-6-18-21)10-13-16(24)19-12-5-2-1-4-11(12)15(23)20-13/h1-6,8,13H,7,9-10H2,(H,17,22)(H,19,24)(H,20,23)/t13-/m0/s1
InChIKeyABIPNEIYGUFGBP-ZDUSSCGKSA-N
XLogP0.14
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-pyrazol-1-ylethyl)acetamide?
The IUPAC name of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-pyrazol-1-ylethyl)acetamide (CID 127253065) is 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-pyrazol-1-ylethyl)acetamide.
What is the SMILES notation for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-pyrazol-1-ylethyl)acetamide?
The canonical SMILES for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-pyrazol-1-ylethyl)acetamide is O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)NCCn1cccn1.
What is the InChIKey of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-pyrazol-1-ylethyl)acetamide?
The InChIKey is ABIPNEIYGUFGBP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17N5O3/c22-14(17-7-9-21-8-3-6-18-21)10-13-16(24)19-12-5-2-1-4-11(12)15(23)20-13/h1-6,8,13H,7,9-10H2,(H,17,22)(H,19,24)(H,20,23)/t13-/m0/s1.
What are the key properties of 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-pyrazol-1-ylethyl)acetamide?
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-pyrazol-1-ylethyl)acetamide has a molecular weight of 327.34 g/mol, XLogP of 0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(2-pyrazol-1-ylethyl)acetamide is sourced from PubChem (CID 127253065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).