(3S)-5-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

C21H19ClN6O2 — CID 39975097

IUPAC(3S)-5-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)[C@@H]1CC(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)=NN1c1ccccc1
InChIInChI=1S/C21H19ClN6O2/c22-15-8-6-14(7-9-15)13-27-19(10-11-24-27)25-21(30)17-12-18(20(23)29)28(26-17)16-4-2-1-3-5-16/h1-11,18H,12-13H2,(H2,23,29)(H,25,30)/t18-/m0/s1
InChIKeyZWSOXUCMPQZLAE-SFHVURJKSA-N
MW422.88 g/mol
LogP2.64
Rot. Bonds6

About (3S)-5-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide

(3S)-5-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 39975097) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is (3S)-5-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S)-5-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID39975097
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name(3S)-5-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)[C@@H]1CC(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)=NN1c1ccccc1
InChIInChI=1S/C21H19ClN6O2/c22-15-8-6-14(7-9-15)13-27-19(10-11-24-27)25-21(30)17-12-18(20(23)29)28(26-17)16-4-2-1-3-5-16/h1-11,18H,12-13H2,(H2,23,29)(H,25,30)/t18-/m0/s1
InChIKeyZWSOXUCMPQZLAE-SFHVURJKSA-N
XLogP2.64
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46566773
(3R)-2-phenyl-5-N-(1H-pyrazol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 95583461
(3R)-5-N-(4-methyl-2-pyridinyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36623786
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]naphthalene-2-carboxamide
CID 26725865
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-ethoxybenzamide
CID 26725871
(3S)-5-N-[2-(methylcarbamoyl)phenyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999608
(3R)-5-N-(1,3-benzodioxol-5-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39999399
5-N-(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55561159
5-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46578313
methyl (3S)-3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
CID 95597362
(3S)-5-N-(2-phenoxyethyl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 32935230
(3S)-5-N-(1H-benzimidazol-2-yl)-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36590160

Frequently Asked Questions

What is the IUPAC name of (3S)-5-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of (3S)-5-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide (CID 39975097) is (3S)-5-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for (3S)-5-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for (3S)-5-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is NC(=O)[C@@H]1CC(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2)=NN1c1ccccc1.
What is the InChIKey of (3S)-5-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is ZWSOXUCMPQZLAE-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c22-15-8-6-14(7-9-15)13-27-19(10-11-24-27)25-21(30)17-12-18(20(23)29)28(26-17)16-4-2-1-3-5-16/h1-11,18H,12-13H2,(H2,23,29)(H,25,30)/t18-/m0/s1.
What are the key properties of (3S)-5-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide?
(3S)-5-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 422.88 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 39975097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).