[2-chloro-4-(5-methylpyrazol-1-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone

C21H21ClN4O — CID 59756393

IUPAC[2-chloro-4-(5-methylpyrazol-1-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone
SMILESCc1ccnn1-c1ccc(C(=O)N2C[C@@H](C)NCc3ccccc32)c(Cl)c1
InChIInChI=1S/C21H21ClN4O/c1-14-13-25(20-6-4-3-5-16(20)12-23-14)21(27)18-8-7-17(11-19(18)22)26-15(2)9-10-24-26/h3-11,14,23H,12-13H2,1-2H3/t14-/m1/s1
InChIKeyXEOPOBOYNMYWBK-CQSZACIVSA-N
MW380.88 g/mol
LogP3.97
Rot. Bonds2

About [2-chloro-4-(5-methylpyrazol-1-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone

[2-chloro-4-(5-methylpyrazol-1-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone (PubChem CID 59756393) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is [2-chloro-4-(5-methylpyrazol-1-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone.

Molecular Properties

Compound Name[2-chloro-4-(5-methylpyrazol-1-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone
PubChem CID59756393
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name[2-chloro-4-(5-methylpyrazol-1-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone
SMILESCc1ccnn1-c1ccc(C(=O)N2C[C@@H](C)NCc3ccccc32)c(Cl)c1
InChIInChI=1S/C21H21ClN4O/c1-14-13-25(20-6-4-3-5-16(20)12-23-14)21(27)18-8-7-17(11-19(18)22)26-15(2)9-10-24-26/h3-11,14,23H,12-13H2,1-2H3/t14-/m1/s1
InChIKeyXEOPOBOYNMYWBK-CQSZACIVSA-N
XLogP3.97
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(5-methylpyrazol-1-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone?
The IUPAC name of [2-chloro-4-(5-methylpyrazol-1-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone (CID 59756393) is [2-chloro-4-(5-methylpyrazol-1-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone.
What is the SMILES notation for [2-chloro-4-(5-methylpyrazol-1-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone?
The canonical SMILES for [2-chloro-4-(5-methylpyrazol-1-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone is Cc1ccnn1-c1ccc(C(=O)N2C[C@@H](C)NCc3ccccc32)c(Cl)c1.
What is the InChIKey of [2-chloro-4-(5-methylpyrazol-1-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone?
The InChIKey is XEOPOBOYNMYWBK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-14-13-25(20-6-4-3-5-16(20)12-23-14)21(27)18-8-7-17(11-19(18)22)26-15(2)9-10-24-26/h3-11,14,23H,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of [2-chloro-4-(5-methylpyrazol-1-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone?
[2-chloro-4-(5-methylpyrazol-1-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone has a molecular weight of 380.88 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(5-methylpyrazol-1-yl)phenyl]-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone is sourced from PubChem (CID 59756393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).