2-(2-chlorophenyl)-N-cycloheptyl-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

C26H32ClN3O2 — CID 57453053

IUPAC2-(2-chlorophenyl)-N-cycloheptyl-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESCCOc1ccc(C2C(C)C(C(=O)NC3CCCCCC3)=NN2c2ccccc2Cl)cc1
InChIInChI=1S/C26H32ClN3O2/c1-3-32-21-16-14-19(15-17-21)25-18(2)24(26(31)28-20-10-6-4-5-7-11-20)29-30(25)23-13-9-8-12-22(23)27/h8-9,12-18,20,25H,3-7,10-11H2,1-2H3,(H,28,31)
InChIKeyDTPGIZPAMFLWIZ-UHFFFAOYSA-N
MW454.01 g/mol
LogP6.13
Rot. Bonds6

About 2-(2-chlorophenyl)-N-cycloheptyl-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide

2-(2-chlorophenyl)-N-cycloheptyl-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 57453053) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-cycloheptyl-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-cycloheptyl-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID57453053
Molecular FormulaC26H32ClN3O2
Molecular Weight454.01 g/mol
Exact Mass453.22
IUPAC Name2-(2-chlorophenyl)-N-cycloheptyl-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESCCOc1ccc(C2C(C)C(C(=O)NC3CCCCCC3)=NN2c2ccccc2Cl)cc1
InChIInChI=1S/C26H32ClN3O2/c1-3-32-21-16-14-19(15-17-21)25-18(2)24(26(31)28-20-10-6-4-5-7-11-20)29-30(25)23-13-9-8-12-22(23)27/h8-9,12-18,20,25H,3-7,10-11H2,1-2H3,(H,28,31)
InChIKeyDTPGIZPAMFLWIZ-UHFFFAOYSA-N
XLogP6.13
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.01
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 57453050
(3R,4S)-2-(2,4-dichlorophenyl)-3-(4-ethoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 69111938
(3R,4R)-N-cyclohexyl-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 143395361
(3R,4R)-3-(4-bromophenyl)-2-(2-chlorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 69111807
(3R,4S)-2-(2-chlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 69112839
(3R,4S)-N-(azepan-1-yl)-2-(2-chlorophenyl)-3-(4-iodophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 69112005
N-(4-tert-butylcyclohexyl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 69111859
(3R,4S)-2-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide
CID 87698983
5-N-cyclopentyl-2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-4,5-dicarboxamide
CID 44545224
3-(4-bromophenyl)-2-(2-chlorophenyl)-N-cycloheptyl-3,4-dihydropyrazole-5-carboxamide
CID 143395222
N-[(3R,4R)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide
CID 87698992
N-[(3S,4S)-2-(2-chlorophenyl)-3-(4-chlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carbonyl]azepan-1-amine oxide
CID 87698735

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-cycloheptyl-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-N-cycloheptyl-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide (CID 57453053) is 2-(2-chlorophenyl)-N-cycloheptyl-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-cycloheptyl-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-cycloheptyl-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is CCOc1ccc(C2C(C)C(C(=O)NC3CCCCCC3)=NN2c2ccccc2Cl)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-N-cycloheptyl-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is DTPGIZPAMFLWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O2/c1-3-32-21-16-14-19(15-17-21)25-18(2)24(26(31)28-20-10-6-4-5-7-11-20)29-30(25)23-13-9-8-12-22(23)27/h8-9,12-18,20,25H,3-7,10-11H2,1-2H3,(H,28,31).
What are the key properties of 2-(2-chlorophenyl)-N-cycloheptyl-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide?
2-(2-chlorophenyl)-N-cycloheptyl-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 454.01 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-cycloheptyl-3-(4-ethoxyphenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 57453053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).