4-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-3-carboxamide

C20H21N7O2 — CID 140764715

IUPAC4-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-3-carboxamide
SMILESCN1C(=O)[C@H](C2c3c(C(N)=O)nnn3CC2c2ccccc2)CCn2nccc21
InChIInChI=1S/C20H21N7O2/c1-25-15-7-9-22-26(15)10-8-13(20(25)29)16-14(12-5-3-2-4-6-12)11-27-18(16)17(19(21)28)23-24-27/h2-7,9,13-14,16H,8,10-11H2,1H3,(H2,21,28)/t13-,14?,16?/m0/s1
InChIKeyKHNQBONLGQQWRS-HLIUYOAVSA-N
MW391.44 g/mol
LogP1.14
Rot. Bonds3

About 4-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-3-carboxamide

4-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-3-carboxamide (PubChem CID 140764715) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 4-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-3-carboxamide.

Molecular Properties

Compound Name4-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-3-carboxamide
PubChem CID140764715
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name4-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-3-carboxamide
SMILESCN1C(=O)[C@H](C2c3c(C(N)=O)nnn3CC2c2ccccc2)CCn2nccc21
InChIInChI=1S/C20H21N7O2/c1-25-15-7-9-22-26(15)10-8-13(20(25)29)16-14(12-5-3-2-4-6-12)11-27-18(16)17(19(21)28)23-24-27/h2-7,9,13-14,16H,8,10-11H2,1H3,(H2,21,28)/t13-,14?,16?/m0/s1
InChIKeyKHNQBONLGQQWRS-HLIUYOAVSA-N
XLogP1.14
TPSA111.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-3-carboxamide?
The IUPAC name of 4-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-3-carboxamide (CID 140764715) is 4-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-3-carboxamide.
What is the SMILES notation for 4-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-3-carboxamide?
The canonical SMILES for 4-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-3-carboxamide is CN1C(=O)[C@H](C2c3c(C(N)=O)nnn3CC2c2ccccc2)CCn2nccc21.
What is the InChIKey of 4-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-3-carboxamide?
The InChIKey is KHNQBONLGQQWRS-HLIUYOAVSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-25-15-7-9-22-26(15)10-8-13(20(25)29)16-14(12-5-3-2-4-6-12)11-27-18(16)17(19(21)28)23-24-27/h2-7,9,13-14,16H,8,10-11H2,1H3,(H2,21,28)/t13-,14?,16?/m0/s1.
What are the key properties of 4-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-3-carboxamide?
4-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-3-carboxamide has a molecular weight of 391.44 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S)-4-methyl-5-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-6-yl]-5-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-3-carboxamide is sourced from PubChem (CID 140764715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).