2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid

C18H20ClN3O3 — CID 119171786

IUPAC2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2
InChIInChI=1S/C18H20ClN3O3/c1-21(11-16(23)24)18(25)17-14-5-3-2-4-6-15(14)22(20-17)13-9-7-12(19)8-10-13/h7-10H,2-6,11H2,1H3,(H,23,24)
InChIKeyRGVYNJHTIKDBNB-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.95
Rot. Bonds4

About 2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid

2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid (PubChem CID 119171786) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid
PubChem CID119171786
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2
InChIInChI=1S/C18H20ClN3O3/c1-21(11-16(23)24)18(25)17-14-5-3-2-4-6-15(14)22(20-17)13-9-7-12(19)8-10-13/h7-10H,2-6,11H2,1H3,(H,23,24)
InChIKeyRGVYNJHTIKDBNB-UHFFFAOYSA-N
XLogP2.95
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]-methylamino]acetic acid
CID 119172389
1-(4-chlorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 75405036
2-[ethyl-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetic acid
CID 119206416
N-(2-amino-2-methylpropyl)-1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;hydrochloride
CID 119627231
1-(4-chlorophenyl)-N-[2-(methylamino)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 120829458
N-(3-aminobutyl)-1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;hydrochloride
CID 119496276
N-[(3-chlorophenyl)methyl]-1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 17498296
1-(4-chlorophenyl)-N-(1-hydroxybutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 112841330
1-(4-chlorophenyl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 55975088
2-[cyclopropyl-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl)amino]acetic acid
CID 119194785
[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-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 61287468

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid (CID 119171786) is 2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2.
What is the InChIKey of 2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid?
The InChIKey is RGVYNJHTIKDBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-21(11-16(23)24)18(25)17-14-5-3-2-4-6-15(14)22(20-17)13-9-7-12(19)8-10-13/h7-10H,2-6,11H2,1H3,(H,23,24).
What are the key properties of 2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid?
2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid has a molecular weight of 361.83 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 119171786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).