(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone

C21H28N4O — CID 119042970

IUPAC(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone
SMILESCCC(C)n1ncc(C(=O)N2CCN(C)c3ccccc3C2)c1C1CC1
InChIInChI=1S/C21H28N4O/c1-4-15(2)25-20(16-9-10-16)18(13-22-25)21(26)24-12-11-23(3)19-8-6-5-7-17(19)14-24/h5-8,13,15-16H,4,9-12,14H2,1-3H3
InChIKeyYJRQWWYLNJXGBJ-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.82
Rot. Bonds4

About (1-butan-2-yl-5-cyclopropylpyrazol-4-yl)-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone

(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone (PubChem CID 119042970) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (1-butan-2-yl-5-cyclopropylpyrazol-4-yl)-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone.

Molecular Properties

Compound Name(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone
PubChem CID119042970
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone
SMILESCCC(C)n1ncc(C(=O)N2CCN(C)c3ccccc3C2)c1C1CC1
InChIInChI=1S/C21H28N4O/c1-4-15(2)25-20(16-9-10-16)18(13-22-25)21(26)24-12-11-23(3)19-8-6-5-7-17(19)14-24/h5-8,13,15-16H,4,9-12,14H2,1-3H3
InChIKeyYJRQWWYLNJXGBJ-UHFFFAOYSA-N
XLogP3.82
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[1-[(2S)-butan-2-yl]-5-cyclopropylpyrazole-4-carbonyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
CID 124514191
[1-[(2R)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)methanone
CID 167886166
[1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 124614260
1-(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122117110
[1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97082037
4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120524544
2-[[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]methyl]-4-methylpentanoic acid
CID 120528568
1-[(2R)-butan-2-yl]-N-(cyclobutylmethylsulfonyl)-5-cyclopropylpyrazole-4-carboxamide
CID 97101008
[5-cyclopropyl-1-(2-methylphenyl)pyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 36993627
[5-cyclopropyl-1-(2-methylphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone
CID 36978780
1-[(2S)-butan-2-yl]-5-cyclopropyl-N-(3-imidazol-1-ylphenyl)pyrazole-4-carboxamide
CID 124568585
2-[4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]-2-chlorophenoxy]acetic acid
CID 120531954

Frequently Asked Questions

What is the IUPAC name of (1-butan-2-yl-5-cyclopropylpyrazol-4-yl)-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone?
The IUPAC name of (1-butan-2-yl-5-cyclopropylpyrazol-4-yl)-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone (CID 119042970) is (1-butan-2-yl-5-cyclopropylpyrazol-4-yl)-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone.
What is the SMILES notation for (1-butan-2-yl-5-cyclopropylpyrazol-4-yl)-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone?
The canonical SMILES for (1-butan-2-yl-5-cyclopropylpyrazol-4-yl)-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone is CCC(C)n1ncc(C(=O)N2CCN(C)c3ccccc3C2)c1C1CC1.
What is the InChIKey of (1-butan-2-yl-5-cyclopropylpyrazol-4-yl)-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone?
The InChIKey is YJRQWWYLNJXGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-4-15(2)25-20(16-9-10-16)18(13-22-25)21(26)24-12-11-23(3)19-8-6-5-7-17(19)14-24/h5-8,13,15-16H,4,9-12,14H2,1-3H3.
What are the key properties of (1-butan-2-yl-5-cyclopropylpyrazol-4-yl)-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone?
(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone has a molecular weight of 352.48 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butan-2-yl-5-cyclopropylpyrazol-4-yl)-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone is sourced from PubChem (CID 119042970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).