2-[4-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]acetamide

C22H27Cl2N5O2 — CID 166193065

IUPAC2-[4-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c3c2CCCCC3)CC1
InChIInChI=1S/C22H27Cl2N5O2/c23-15-7-8-19(17(24)13-15)29-18-6-3-1-2-5-16(18)21(26-29)22(31)28-10-4-9-27(11-12-28)14-20(25)30/h7-8,13H,1-6,9-12,14H2,(H2,25,30)
InChIKeyKRFVZGCCPDOEJN-UHFFFAOYSA-N
MW464.40 g/mol
LogP3.08
Rot. Bonds4

About 2-[4-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]acetamide

2-[4-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 166193065) has the molecular formula C22H27Cl2N5O2 and a molecular weight of 464.40 g/mol. Its IUPAC name is 2-[4-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]acetamide
PubChem CID166193065
Molecular FormulaC22H27Cl2N5O2
Molecular Weight464.40 g/mol
Exact Mass463.15
IUPAC Name2-[4-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c3c2CCCCC3)CC1
InChIInChI=1S/C22H27Cl2N5O2/c23-15-7-8-19(17(24)13-15)29-18-6-3-1-2-5-16(18)21(26-29)22(31)28-10-4-9-27(11-12-28)14-20(25)30/h7-8,13H,1-6,9-12,14H2,(H2,25,30)
InChIKeyKRFVZGCCPDOEJN-UHFFFAOYSA-N
XLogP3.08
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone
CID 119631789
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(2,4-dichlorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methanone;hydrochloride
CID 119631788
[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78896517
N-(2-aminoethyl)-1-(2,4-dichlorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119382850
[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-(2-chloro-4-iodophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 107607130
1-(2,4-dichlorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 71932377
1-(2,4-dichlorophenyl)-N,N-dimethyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 71932378
1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 61287059
1-(4-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 61288079
[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 112832473
(3-chlorophenyl)-[4-(1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)piperazin-1-yl]methanone
CID 55775453

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of 2-[4-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]acetamide (CID 166193065) is 2-[4-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for 2-[4-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for 2-[4-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]acetamide is NC(=O)CN1CCCN(C(=O)c2nn(-c3ccc(Cl)cc3Cl)c3c2CCCCC3)CC1.
What is the InChIKey of 2-[4-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is KRFVZGCCPDOEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N5O2/c23-15-7-8-19(17(24)13-15)29-18-6-3-1-2-5-16(18)21(26-29)22(31)28-10-4-9-27(11-12-28)14-20(25)30/h7-8,13H,1-6,9-12,14H2,(H2,25,30).
What are the key properties of 2-[4-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]acetamide?
2-[4-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 464.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 166193065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).