(3R)-1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C18H25N5O — CID 97094696

IUPAC(3R)-1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(C)c2ccccc2CN1C(=O)NCCc1cnn(C)c1
InChIInChI=1S/C18H25N5O/c1-14-11-21(2)17-7-5-4-6-16(17)13-23(14)18(24)19-9-8-15-10-20-22(3)12-15/h4-7,10,12,14H,8-9,11,13H2,1-3H3,(H,19,24)/t14-/m1/s1
InChIKeyAIZWVIXDTJZNFN-CQSZACIVSA-N
MW327.43 g/mol
LogP2.01
Rot. Bonds3

About (3R)-1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R)-1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 97094696) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is (3R)-1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3R)-1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID97094696
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name(3R)-1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(C)c2ccccc2CN1C(=O)NCCc1cnn(C)c1
InChIInChI=1S/C18H25N5O/c1-14-11-21(2)17-7-5-4-6-16(17)13-23(14)18(24)19-9-8-15-10-20-22(3)12-15/h4-7,10,12,14H,8-9,11,13H2,1-3H3,(H,19,24)/t14-/m1/s1
InChIKeyAIZWVIXDTJZNFN-CQSZACIVSA-N
XLogP2.01
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 75377529
3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one
CID 124695776
(3R)-N-[(1-cyclopropyltetrazol-5-yl)methyl]-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 96995558
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 124614824
4-hydroxy-1-[2-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 80688778
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxamide
CID 136521769
(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone
CID 71860195
1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 71975547
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride
CID 120597206
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one
CID 119893341
2-(2-hydroxyphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
CID 78990918
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one
CID 120565781

Frequently Asked Questions

What is the IUPAC name of (3R)-1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3R)-1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 97094696) is (3R)-1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3R)-1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3R)-1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is C[C@@H]1CN(C)c2ccccc2CN1C(=O)NCCc1cnn(C)c1.
What is the InChIKey of (3R)-1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is AIZWVIXDTJZNFN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N5O/c1-14-11-21(2)17-7-5-4-6-16(17)13-23(14)18(24)19-9-8-15-10-20-22(3)12-15/h4-7,10,12,14H,8-9,11,13H2,1-3H3,(H,19,24)/t14-/m1/s1.
What are the key properties of (3R)-1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3R)-1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 327.43 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3-dimethyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 97094696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).