N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide

C22H19N5O3 — CID 71827342

IUPACN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C22H19N5O3/c28-20(18-12-17(25-26-18)13-5-2-1-3-6-13)23-14-8-9-16-15(11-14)22(30)27-10-4-7-19(27)21(29)24-16/h1-3,5-6,8-9,11-12,19H,4,7,10H2,(H,23,28)(H,24,29)(H,25,26)/t19-/m0/s1
InChIKeyCJCKHGATFDSVOG-IBGZPJMESA-N
MW401.43 g/mol
LogP2.89
Rot. Bonds3

About N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide

N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 71827342) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID71827342
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC NameN-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C22H19N5O3/c28-20(18-12-17(25-26-18)13-5-2-1-3-6-13)23-14-8-9-16-15(11-14)22(30)27-10-4-7-19(27)21(29)24-16/h1-3,5-6,8-9,11-12,19H,4,7,10H2,(H,23,28)(H,24,29)(H,25,26)/t19-/m0/s1
InChIKeyCJCKHGATFDSVOG-IBGZPJMESA-N
XLogP2.89
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide (CID 71827342) is N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide is O=C(Nc1ccc2c(c1)C(=O)N1CCC[C@H]1C(=O)N2)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is CJCKHGATFDSVOG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19N5O3/c28-20(18-12-17(25-26-18)13-5-2-1-3-6-13)23-14-8-9-16-15(11-14)22(30)27-10-4-7-19(27)21(29)24-16/h1-3,5-6,8-9,11-12,19H,4,7,10H2,(H,23,28)(H,24,29)(H,25,26)/t19-/m0/s1.
What are the key properties of N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 401.43 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 71827342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).