(3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone;hydrochloride

C20H26Cl2N4O — CID 119378589

IUPAC(3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone;hydrochloride
SMILESCl.NC1CCCN(C(=O)c2nn(-c3ccc(Cl)cc3)c3c2CCCCC3)C1
InChIInChI=1S/C20H25ClN4O.ClH/c21-14-8-10-16(11-9-14)25-18-7-3-1-2-6-17(18)19(23-25)20(26)24-12-4-5-15(22)13-24;/h8-11,15H,1-7,12-13,22H2;1H
InChIKeyIVVHJFCTCJZNMC-UHFFFAOYSA-N
MW409.36 g/mol
LogP3.78
Rot. Bonds2

About (3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone;hydrochloride

(3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone;hydrochloride (PubChem CID 119378589) has the molecular formula C20H26Cl2N4O and a molecular weight of 409.36 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone;hydrochloride
PubChem CID119378589
Molecular FormulaC20H26Cl2N4O
Molecular Weight409.36 g/mol
Exact Mass408.15
IUPAC Name(3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone;hydrochloride
SMILESCl.NC1CCCN(C(=O)c2nn(-c3ccc(Cl)cc3)c3c2CCCCC3)C1
InChIInChI=1S/C20H25ClN4O.ClH/c21-14-8-10-16(11-9-14)25-18-7-3-1-2-6-17(18)19(23-25)20(26)24-12-4-5-15(22)13-24;/h8-11,15H,1-7,12-13,22H2;1H
InChIKeyIVVHJFCTCJZNMC-UHFFFAOYSA-N
XLogP3.78
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone
CID 119378590
[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78893088
[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78896517
(3-aminopiperidin-1-yl)-[1-(2-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 119378821
(3S)-1-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 119113579
(4-aminopiperidin-1-yl)-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone;hydrochloride
CID 119373981
[1-(4-ethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488015
[3-(aminomethyl)pyrrolidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 119484409
(4-hydroxypiperidin-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
CID 110895194
[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazol-3-yl]-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 75495801
N-(2-aminoethyl)-1-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)piperidine-3-carboxamide
CID 119480197
N-ethyl-1-[1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]piperidine-3-carboxamide
CID 49051196

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone;hydrochloride?
The IUPAC name of (3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone;hydrochloride (CID 119378589) is (3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone;hydrochloride.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone;hydrochloride?
The canonical SMILES for (3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone;hydrochloride is Cl.NC1CCCN(C(=O)c2nn(-c3ccc(Cl)cc3)c3c2CCCCC3)C1.
What is the InChIKey of (3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone;hydrochloride?
The InChIKey is IVVHJFCTCJZNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O.ClH/c21-14-8-10-16(11-9-14)25-18-7-3-1-2-6-17(18)19(23-25)20(26)24-12-4-5-15(22)13-24;/h8-11,15H,1-7,12-13,22H2;1H.
What are the key properties of (3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone;hydrochloride?
(3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone;hydrochloride has a molecular weight of 409.36 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 119378589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).