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

C21H27ClN4O — CID 78893088

IUPAC[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2nn(-c3ccc(Cl)cc3)c3c2CCCCC3)CC1
InChIInChI=1S/C21H27ClN4O/c1-24-12-5-13-25(15-14-24)21(27)20-18-6-3-2-4-7-19(18)26(23-20)17-10-8-16(22)9-11-17/h8-11H,2-7,12-15H2,1H3
InChIKeyLAVRGPOETUWTPG-UHFFFAOYSA-N
MW386.93 g/mol
LogP3.57
Rot. Bonds2

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

[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 78893088) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID78893088
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2nn(-c3ccc(Cl)cc3)c3c2CCCCC3)CC1
InChIInChI=1S/C21H27ClN4O/c1-24-12-5-13-25(15-14-24)21(27)20-18-6-3-2-4-7-19(18)26(23-20)17-10-8-16(22)9-11-17/h8-11H,2-7,12-15H2,1H3
InChIKeyLAVRGPOETUWTPG-UHFFFAOYSA-N
XLogP3.57
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[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-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone
CID 119378590
(3-aminopiperidin-1-yl)-[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]methanone;hydrochloride
CID 119378589
(3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 55775453
[1-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 55702702
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
[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)methanone
CID 55919334
phenyl-[4-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 46680389
4-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55839656
2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid
CID 119171786

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 78893088) is [1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2nn(-c3ccc(Cl)cc3)c3c2CCCCC3)CC1.
What is the InChIKey of [1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is LAVRGPOETUWTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-24-12-5-13-25(15-14-24)21(27)20-18-6-3-2-4-7-19(18)26(23-20)17-10-8-16(22)9-11-17/h8-11H,2-7,12-15H2,1H3.
What are the key properties of [1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 386.93 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 78893088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).