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

C16H17N5O3 — CID 98207426

IUPACN-(1,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
SMILESCc1c(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)cnn1C
InChIInChI=1S/C16H17N5O3/c1-9-13(8-17-21(9)2)18-14(22)7-12-16(24)19-11-6-4-3-5-10(11)15(23)20-12/h3-6,8,12H,7H2,1-2H3,(H,18,22)(H,19,24)(H,20,23)/t12-/m0/s1
InChIKeyRDBOJNFTGVSNFJ-LBPRGKRZSA-N
MW327.34 g/mol
LogP0.81
Rot. Bonds3

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

N-(1,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (PubChem CID 98207426) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-(1,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
PubChem CID98207426
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC NameN-(1,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
SMILESCc1c(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)cnn1C
InChIInChI=1S/C16H17N5O3/c1-9-13(8-17-21(9)2)18-14(22)7-12-16(24)19-11-6-4-3-5-10(11)15(23)20-12/h3-6,8,12H,7H2,1-2H3,(H,18,22)(H,19,24)(H,20,23)/t12-/m0/s1
InChIKeyRDBOJNFTGVSNFJ-LBPRGKRZSA-N
XLogP0.81
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The IUPAC name of N-(1,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (CID 98207426) is N-(1,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.
What is the SMILES notation for N-(1,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The canonical SMILES for N-(1,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is Cc1c(NC(=O)C[C@@H]2NC(=O)c3ccccc3NC2=O)cnn1C.
What is the InChIKey of N-(1,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The InChIKey is RDBOJNFTGVSNFJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-9-13(8-17-21(9)2)18-14(22)7-12-16(24)19-11-6-4-3-5-10(11)15(23)20-12/h3-6,8,12H,7H2,1-2H3,(H,18,22)(H,19,24)(H,20,23)/t12-/m0/s1.
What are the key properties of N-(1,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
N-(1,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide has a molecular weight of 327.34 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethylpyrazol-4-yl)-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is sourced from PubChem (CID 98207426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).