3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide

C23H25Cl3N4O2 — CID 69112066

IUPAC3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESCOCC1CCCN1NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1C
InChIInChI=1S/C23H25Cl3N4O2/c1-14-21(23(31)28-29-11-3-4-18(29)13-32-2)27-30(20-10-9-17(25)12-19(20)26)22(14)15-5-7-16(24)8-6-15/h5-10,12,14,18,22H,3-4,11,13H2,1-2H3,(H,28,31)
InChIKeyTZPNNGNZESJUGO-UHFFFAOYSA-N
MW495.84 g/mol
LogP5.34
Rot. Bonds6

About 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide

3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 69112066) has the molecular formula C23H25Cl3N4O2 and a molecular weight of 495.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID69112066
Molecular FormulaC23H25Cl3N4O2
Molecular Weight495.84 g/mol
Exact Mass494.10
IUPAC Name3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESCOCC1CCCN1NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1C
InChIInChI=1S/C23H25Cl3N4O2/c1-14-21(23(31)28-29-11-3-4-18(29)13-32-2)27-30(20-10-9-17(25)12-19(20)26)22(14)15-5-7-16(24)8-6-15/h5-10,12,14,18,22H,3-4,11,13H2,1-2H3,(H,28,31)
InChIKeyTZPNNGNZESJUGO-UHFFFAOYSA-N
XLogP5.34
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.84
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 69112097
(3S,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-methylpiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
CID 15986459
(3R,4R)-N-(azocan-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 158469376
(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3-hydroxypiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 69111901
(3S,4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2,6-dimethylpiperidin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 51346993
(3S,4R)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-4-methyl-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 69112451
(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(3,4-dihydro-2H-pyridin-1-yl)-4-methyl-3,4-dihydropyrazole-5-carboxamide
CID 69112439
(3R,4R)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide
CID 15986129
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-N-(4-oxopiperidin-1-yl)-3,4-dihydropyrazole-5-carboxamide
CID 57453000
methyl (4S)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazole-5-carboxylate
CID 143395022
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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide (CID 69112066) is 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide is COCC1CCCN1NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1C.
What is the InChIKey of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is TZPNNGNZESJUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl3N4O2/c1-14-21(23(31)28-29-11-3-4-18(29)13-32-2)27-30(20-10-9-17(25)12-19(20)26)22(14)15-5-7-16(24)8-6-15/h5-10,12,14,18,22H,3-4,11,13H2,1-2H3,(H,28,31).
What are the key properties of 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide?
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 495.84 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-[2-(methoxymethyl)pyrrolidin-1-yl]-4-methyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 69112066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).