N-(2-carbamoylpyrrolidin-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide

C21H20Cl3N5O2 — CID 44544494

IUPACN-(2-carbamoylpyrrolidin-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
SMILESNC(=O)C1CCCN1NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H20Cl3N5O2/c22-13-5-3-12(4-6-13)19-11-16(21(31)27-28-9-1-2-18(28)20(25)30)26-29(19)17-8-7-14(23)10-15(17)24/h3-8,10,18-19H,1-2,9,11H2,(H2,25,30)(H,27,31)
InChIKeyPYVRVFISGKLHSR-UHFFFAOYSA-N
MW480.78 g/mol
LogP3.94
Rot. Bonds5

About N-(2-carbamoylpyrrolidin-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide

N-(2-carbamoylpyrrolidin-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide (PubChem CID 44544494) has the molecular formula C21H20Cl3N5O2 and a molecular weight of 480.78 g/mol. Its IUPAC name is N-(2-carbamoylpyrrolidin-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-carbamoylpyrrolidin-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
PubChem CID44544494
Molecular FormulaC21H20Cl3N5O2
Molecular Weight480.78 g/mol
Exact Mass479.07
IUPAC NameN-(2-carbamoylpyrrolidin-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
SMILESNC(=O)C1CCCN1NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H20Cl3N5O2/c22-13-5-3-12(4-6-13)19-11-16(21(31)27-28-9-1-2-18(28)20(25)30)26-29(19)17-8-7-14(23)10-15(17)24/h3-8,10,18-19H,1-2,9,11H2,(H2,25,30)(H,27,31)
InChIKeyPYVRVFISGKLHSR-UHFFFAOYSA-N
XLogP3.94
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.78
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-hydroxyphenyl)-3,4-dihydropyrazole-5-carboxamide;hydrochloride
CID 67248946
(3R)-3-(4-aminophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide
CID 89191488
3-(4-chlorophenyl)-N-cyclopropyl-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 58326291
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-methyl-3,4-dihydropyrazole-5-carboxamide
CID 143394981
(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
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-piperidin-1-yl-3,4-dihydropyrazole-5-carboxamide;thiocyanic acid
CID 87794172
(3S)-N-(azepan-1-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 69381529
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-morpholin-4-yl-3,4-dihydropyrazole-5-carboxamide;sulfuric acid
CID 25047699
3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-N-(2-methylcyclohexyl)-3,4-dihydropyrazole-5-carboxamide
CID 58326386
2-[[1-[[2-(2,4-dichlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole-5-carbonyl]amino]piperidin-2-yl]methoxy]acetic acid
CID 44544396
(3S)-N-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxamide
CID 69379783

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamoylpyrrolidin-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of N-(2-carbamoylpyrrolidin-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide (CID 44544494) is N-(2-carbamoylpyrrolidin-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-(2-carbamoylpyrrolidin-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-(2-carbamoylpyrrolidin-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide is NC(=O)C1CCCN1NC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of N-(2-carbamoylpyrrolidin-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is PYVRVFISGKLHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N5O2/c22-13-5-3-12(4-6-13)19-11-16(21(31)27-28-9-1-2-18(28)20(25)30)26-29(19)17-8-7-14(23)10-15(17)24/h3-8,10,18-19H,1-2,9,11H2,(H2,25,30)(H,27,31).
What are the key properties of N-(2-carbamoylpyrrolidin-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide?
N-(2-carbamoylpyrrolidin-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 480.78 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamoylpyrrolidin-1-yl)-3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 44544494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).