(3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone

C26H27ClN4O2 — CID 55775453

IUPAC(3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(C(=O)c2nn(-c3ccccc3)c3c2CCCCC3)CC1
InChIInChI=1S/C26H27ClN4O2/c27-20-9-7-8-19(18-20)25(32)29-14-16-30(17-15-29)26(33)24-22-12-5-2-6-13-23(22)31(28-24)21-10-3-1-4-11-21/h1,3-4,7-11,18H,2,5-6,12-17H2
InChIKeyPQQLPWSTIUPALN-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.39
Rot. Bonds3

About (3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone

(3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 55775453) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is (3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone
PubChem CID55775453
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name(3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCN(C(=O)c2nn(-c3ccccc3)c3c2CCCCC3)CC1
InChIInChI=1S/C26H27ClN4O2/c27-20-9-7-8-19(18-20)25(32)29-14-16-30(17-15-29)26(33)24-22-12-5-2-6-13-23(22)31(28-24)21-10-3-1-4-11-21/h1,3-4,7-11,18H,2,5-6,12-17H2
InChIKeyPQQLPWSTIUPALN-UHFFFAOYSA-N
XLogP4.39
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl-[4-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 46680389
2,2-dimethyl-1-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]propan-1-one
CID 55774855
(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 16622795
(4-hydroxypiperidin-1-yl)-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
CID 110895194
[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
(4-aminopiperidin-1-yl)-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone;hydrochloride
CID 119373981
3-methyl-2-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]butanenitrile
CID 56585856
[4-(methylamino)piperidin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 119560961
4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55839656
[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
CID 55919334
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 46454794

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone (CID 55775453) is (3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone is O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2nn(-c3ccccc3)c3c2CCCCC3)CC1.
What is the InChIKey of (3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone?
The InChIKey is PQQLPWSTIUPALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c27-20-9-7-8-19(18-20)25(32)29-14-16-30(17-15-29)26(33)24-22-12-5-2-6-13-23(22)31(28-24)21-10-3-1-4-11-21/h1,3-4,7-11,18H,2,5-6,12-17H2.
What are the key properties of (3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone?
(3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 462.98 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 55775453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).