N-(azepan-1-yl)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3H-pyrazole-5-carboxamide;hydrochloride

C23H26Cl4N4O — CID 69303298

IUPACN-(azepan-1-yl)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3H-pyrazole-5-carboxamide;hydrochloride
SMILESCC1(c2ccc(Cl)cc2)CN(c2ccc(Cl)cc2Cl)N=C1C(=O)NN1CCCCCC1.Cl
InChIInChI=1S/C23H25Cl3N4O.ClH/c1-23(16-6-8-17(24)9-7-16)15-30(20-11-10-18(25)14-19(20)26)27-21(23)22(31)28-29-12-4-2-3-5-13-29;/h6-11,14H,2-5,12-13,15H2,1H3,(H,28,31);1H
InChIKeyYBLQGYFXCWPVHR-UHFFFAOYSA-N
MW516.30 g/mol
LogP6.11
Rot. Bonds4

About N-(azepan-1-yl)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3H-pyrazole-5-carboxamide;hydrochloride

N-(azepan-1-yl)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3H-pyrazole-5-carboxamide;hydrochloride (PubChem CID 69303298) has the molecular formula C23H26Cl4N4O and a molecular weight of 516.30 g/mol. Its IUPAC name is N-(azepan-1-yl)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3H-pyrazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(azepan-1-yl)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3H-pyrazole-5-carboxamide;hydrochloride
PubChem CID69303298
Molecular FormulaC23H26Cl4N4O
Molecular Weight516.30 g/mol
Exact Mass514.09
IUPAC NameN-(azepan-1-yl)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3H-pyrazole-5-carboxamide;hydrochloride
SMILESCC1(c2ccc(Cl)cc2)CN(c2ccc(Cl)cc2Cl)N=C1C(=O)NN1CCCCCC1.Cl
InChIInChI=1S/C23H25Cl3N4O.ClH/c1-23(16-6-8-17(24)9-7-16)15-30(20-11-10-18(25)14-19(20)26)27-21(23)22(31)28-29-12-4-2-3-5-13-29;/h6-11,14H,2-5,12-13,15H2,1H3,(H,28,31);1H
InChIKeyYBLQGYFXCWPVHR-UHFFFAOYSA-N
XLogP6.11
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.30
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-5-methyl-N-piperidin-1-yl-4H-pyrazole-3-carboxamide;hydrochloride
CID 24998685
4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 23653997
(3R,4R)-N-(azocan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 158469376
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 57453008
(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carbothioamide;(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 160863969
(3R)-2-(2,4-dichlorophenyl)-3-iodo-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 89378026
(3S,4R)-3-(5-chlorothiophen-2-yl)-2-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 69111837
(3R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;methanesulfonic acid
CID 173125791
(3S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;methanesulfonic acid
CID 87639880
(3S,4R)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 69112451
5-(cyclopentylmethyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide
CID 90036440
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
CID 10095901

Frequently Asked Questions

What is the IUPAC name of N-(azepan-1-yl)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3H-pyrazole-5-carboxamide;hydrochloride?
The IUPAC name of N-(azepan-1-yl)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3H-pyrazole-5-carboxamide;hydrochloride (CID 69303298) is N-(azepan-1-yl)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3H-pyrazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(azepan-1-yl)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3H-pyrazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-(azepan-1-yl)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3H-pyrazole-5-carboxamide;hydrochloride is CC1(c2ccc(Cl)cc2)CN(c2ccc(Cl)cc2Cl)N=C1C(=O)NN1CCCCCC1.Cl.
What is the InChIKey of N-(azepan-1-yl)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3H-pyrazole-5-carboxamide;hydrochloride?
The InChIKey is YBLQGYFXCWPVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl3N4O.ClH/c1-23(16-6-8-17(24)9-7-16)15-30(20-11-10-18(25)14-19(20)26)27-21(23)22(31)28-29-12-4-2-3-5-13-29;/h6-11,14H,2-5,12-13,15H2,1H3,(H,28,31);1H.
What are the key properties of N-(azepan-1-yl)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3H-pyrazole-5-carboxamide;hydrochloride?
N-(azepan-1-yl)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3H-pyrazole-5-carboxamide;hydrochloride has a molecular weight of 516.30 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-1-yl)-4-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3H-pyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 69303298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).