(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone

C18H29ClN4O — CID 95715450

IUPAC(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
SMILESCc1nn(C)c(C(=O)N2CCCN(CC3CC3)[C@@H](C(C)C)C2)c1Cl
InChIInChI=1S/C18H29ClN4O/c1-12(2)15-11-23(9-5-8-22(15)10-14-6-7-14)18(24)17-16(19)13(3)20-21(17)4/h12,14-15H,5-11H2,1-4H3/t15-/m1/s1
InChIKeyCQYNVEWVKLPRMU-OAHLLOKOSA-N
MW352.91 g/mol
LogP2.96
Rot. Bonds4

About (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone

(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone (PubChem CID 95715450) has the molecular formula C18H29ClN4O and a molecular weight of 352.91 g/mol. Its IUPAC name is (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
PubChem CID95715450
Molecular FormulaC18H29ClN4O
Molecular Weight352.91 g/mol
Exact Mass352.20
IUPAC Name(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
SMILESCc1nn(C)c(C(=O)N2CCCN(CC3CC3)[C@@H](C(C)C)C2)c1Cl
InChIInChI=1S/C18H29ClN4O/c1-12(2)15-11-23(9-5-8-22(15)10-14-6-7-14)18(24)17-16(19)13(3)20-21(17)4/h12,14-15H,5-11H2,1-4H3/t15-/m1/s1
InChIKeyCQYNVEWVKLPRMU-OAHLLOKOSA-N
XLogP2.96
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 95550385
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 95556824
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-(hydroxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 56871321
[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]methanone
CID 95556437
[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 95550114
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 56872667
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(2,3-difluoro-4-methylphenyl)methanone
CID 95397643
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(4-methyl-1H-pyrrol-2-yl)methanone
CID 95555767
(2-amino-6-methylpyrimidin-4-yl)-[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone
CID 95556432
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-pyridinyl)methanone
CID 95415357
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-(5-hydroxy-2-pyridinyl)methanone
CID 95553498
[(3R)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
CID 95525147

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone (CID 95715450) is (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone is Cc1nn(C)c(C(=O)N2CCCN(CC3CC3)[C@@H](C(C)C)C2)c1Cl.
What is the InChIKey of (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
The InChIKey is CQYNVEWVKLPRMU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H29ClN4O/c1-12(2)15-11-23(9-5-8-22(15)10-14-6-7-14)18(24)17-16(19)13(3)20-21(17)4/h12,14-15H,5-11H2,1-4H3/t15-/m1/s1.
What are the key properties of (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone?
(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone has a molecular weight of 352.91 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 95715450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).