1-(4-chlorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

C22H28ClN3O2 — CID 75405036

IUPAC1-(4-chlorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCCN(CC1CCCO1)C(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2
InChIInChI=1S/C22H28ClN3O2/c1-2-25(15-18-7-6-14-28-18)22(27)21-19-8-4-3-5-9-20(19)26(24-21)17-12-10-16(23)11-13-17/h10-13,18H,2-9,14-15H2,1H3
InChIKeyZDMSXGSEAZMRCL-UHFFFAOYSA-N
MW401.94 g/mol
LogP4.44
Rot. Bonds5

About 1-(4-chlorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide

1-(4-chlorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (PubChem CID 75405036) has the molecular formula C22H28ClN3O2 and a molecular weight of 401.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
PubChem CID75405036
Molecular FormulaC22H28ClN3O2
Molecular Weight401.94 g/mol
Exact Mass401.19
IUPAC Name1-(4-chlorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
SMILESCCN(CC1CCCO1)C(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2
InChIInChI=1S/C22H28ClN3O2/c1-2-25(15-18-7-6-14-28-18)22(27)21-19-8-4-3-5-9-20(19)26(24-21)17-12-10-16(23)11-13-17/h10-13,18H,2-9,14-15H2,1H3
InChIKeyZDMSXGSEAZMRCL-UHFFFAOYSA-N
XLogP4.44
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.94
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl]-methylamino]acetic acid
CID 119171786
4-chloro-N-[2-(dimethylamino)ethyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 95282674
N-ethyl-4-(4-methylpiperazin-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 95130462
N-ethyl-1-(4-fluorophenyl)-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazole-3-carboxamide
CID 94489794
5-(4-chlorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 49490501
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)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78893088
1-(4-chlorophenyl)-N-[2-(methylamino)propyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 120829458
1-(4-bromophenyl)-N-[3-(oxolan-2-ylmethoxy)propyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 112834309
2-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-5-pyrazol-1-ylbenzamide
CID 77078809
1-(4-chlorophenyl)-N-(1-hydroxybutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 112841330
2-[ethyl-[1-(4-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]acetic acid
CID 119206416

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide (CID 75405036) is 1-(4-chlorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is CCN(CC1CCCO1)C(=O)c1nn(-c2ccc(Cl)cc2)c2c1CCCCC2.
What is the InChIKey of 1-(4-chlorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
The InChIKey is ZDMSXGSEAZMRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2/c1-2-25(15-18-7-6-14-28-18)22(27)21-19-8-4-3-5-9-20(19)26(24-21)17-12-10-16(23)11-13-17/h10-13,18H,2-9,14-15H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide?
1-(4-chlorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide has a molecular weight of 401.94 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-ethyl-N-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 75405036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).