(3-aminoazepan-1-yl)-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-yl]methanone;hydrochloride

C17H22Cl2N4O — CID 154896930

IUPAC(3-aminoazepan-1-yl)-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-yl]methanone;hydrochloride
SMILESCc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N1CCCCC(N)C1.Cl
InChIInChI=1S/C17H21ClN4O.ClH/c1-11-15(12-5-7-13(18)8-6-12)20-21-16(11)17(23)22-9-3-2-4-14(19)10-22;/h5-8,14H,2-4,9-10,19H2,1H3,(H,20,21);1H
InChIKeyOCZRVCWAKWKTRZ-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.41
Rot. Bonds2

About (3-aminoazepan-1-yl)-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-yl]methanone;hydrochloride

(3-aminoazepan-1-yl)-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-yl]methanone;hydrochloride (PubChem CID 154896930) has the molecular formula C17H22Cl2N4O and a molecular weight of 369.30 g/mol. Its IUPAC name is (3-aminoazepan-1-yl)-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminoazepan-1-yl)-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-yl]methanone;hydrochloride
PubChem CID154896930
Molecular FormulaC17H22Cl2N4O
Molecular Weight369.30 g/mol
Exact Mass368.12
IUPAC Name(3-aminoazepan-1-yl)-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-yl]methanone;hydrochloride
SMILESCc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N1CCCCC(N)C1.Cl
InChIInChI=1S/C17H21ClN4O.ClH/c1-11-15(12-5-7-13(18)8-6-12)20-21-16(11)17(23)22-9-3-2-4-14(19)10-22;/h5-8,14H,2-4,9-10,19H2,1H3,(H,20,21);1H
InChIKeyOCZRVCWAKWKTRZ-UHFFFAOYSA-N
XLogP3.41
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminopiperidin-1-yl)-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 119377654
(3-aminopiperidin-1-yl)-(5-methyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119378378
[(3S)-3-aminopyrrolidin-1-yl]-[4-(4-chlorophenyl)phenyl]methanone
CID 175436371
[(3S)-3-aminopiperidin-1-yl]-(2,6-dichlorophenyl)methanone;hydrochloride
CID 176515188
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
(3-aminopiperidin-1-yl)-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119377764
[3-[(3S)-3-aminoazepane-1-carbonyl]-5-(4-chlorophenyl)thiophen-2-yl]urea
CID 52946129
[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[(2R)-1-methylpiperidin-2-yl]methanone
CID 25285988
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 124611221
(3-aminopiperidin-1-yl)-(2-methyl-1H-pyrrol-3-yl)methanone
CID 119381286
3-(3-aminopiperidine-1-carbonyl)-6-methyl-1H-pyridin-2-one;hydrochloride
CID 119381683
(3-aminopiperidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 119380845

Frequently Asked Questions

What is the IUPAC name of (3-aminoazepan-1-yl)-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-yl]methanone;hydrochloride?
The IUPAC name of (3-aminoazepan-1-yl)-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-yl]methanone;hydrochloride (CID 154896930) is (3-aminoazepan-1-yl)-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-yl]methanone;hydrochloride.
What is the SMILES notation for (3-aminoazepan-1-yl)-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-yl]methanone;hydrochloride?
The canonical SMILES for (3-aminoazepan-1-yl)-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-yl]methanone;hydrochloride is Cc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N1CCCCC(N)C1.Cl.
What is the InChIKey of (3-aminoazepan-1-yl)-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-yl]methanone;hydrochloride?
The InChIKey is OCZRVCWAKWKTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O.ClH/c1-11-15(12-5-7-13(18)8-6-12)20-21-16(11)17(23)22-9-3-2-4-14(19)10-22;/h5-8,14H,2-4,9-10,19H2,1H3,(H,20,21);1H.
What are the key properties of (3-aminoazepan-1-yl)-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-yl]methanone;hydrochloride?
(3-aminoazepan-1-yl)-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-yl]methanone;hydrochloride has a molecular weight of 369.30 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminoazepan-1-yl)-[3-(4-chlorophenyl)-4-methyl-1H-pyrazol-5-yl]methanone;hydrochloride is sourced from PubChem (CID 154896930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).