2-(4-fluorophenyl)-5-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide

C21H29FN6O2 — CID 86958458

IUPAC2-(4-fluorophenyl)-5-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide
SMILESCN1CCCC(N2CCN(C(=O)C3=NN(c4ccc(F)cc4)C(C(N)=O)C3)CC2)C1
InChIInChI=1S/C21H29FN6O2/c1-25-8-2-3-17(14-25)26-9-11-27(12-10-26)21(30)18-13-19(20(23)29)28(24-18)16-6-4-15(22)5-7-16/h4-7,17,19H,2-3,8-14H2,1H3,(H2,23,29)
InChIKeyKLYODDFMMKFLLU-UHFFFAOYSA-N
MW416.50 g/mol
LogP0.48
Rot. Bonds4

About 2-(4-fluorophenyl)-5-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide

2-(4-fluorophenyl)-5-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide (PubChem CID 86958458) has the molecular formula C21H29FN6O2 and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide
PubChem CID86958458
Molecular FormulaC21H29FN6O2
Molecular Weight416.50 g/mol
Exact Mass416.23
IUPAC Name2-(4-fluorophenyl)-5-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide
SMILESCN1CCCC(N2CCN(C(=O)C3=NN(c4ccc(F)cc4)C(C(N)=O)C3)CC2)C1
InChIInChI=1S/C21H29FN6O2/c1-25-8-2-3-17(14-25)26-9-11-27(12-10-26)21(30)18-13-19(20(23)29)28(24-18)16-6-4-15(22)5-7-16/h4-7,17,19H,2-3,8-14H2,1H3,(H2,23,29)
InChIKeyKLYODDFMMKFLLU-UHFFFAOYSA-N
XLogP0.48
TPSA85.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-5-[(2S)-2-(dimethylcarbamoyl)pyrrolidine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
CID 97185167
5-acetyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
CID 134102072
5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
CID 42889427
5-[4-(2,4-difluorophenoxy)piperidine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 112836577
(3S)-5-(morpholine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 36619986
(3S)-5-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 96998888
(3S)-2-phenyl-5-[(2R)-2-phenylpyrrolidine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide
CID 51934177
5-[4-(1,1-dioxothiolan-3-yl)sulfonylpiperazine-1-carbonyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 55815601
[2-(cyclopentylamino)-3-pyridinyl]-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 155950757
2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55560989
2-phenyl-5-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide
CID 56521146
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]methanone
CID 86958432

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide (CID 86958458) is 2-(4-fluorophenyl)-5-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide is CN1CCCC(N2CCN(C(=O)C3=NN(c4ccc(F)cc4)C(C(N)=O)C3)CC2)C1.
What is the InChIKey of 2-(4-fluorophenyl)-5-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide?
The InChIKey is KLYODDFMMKFLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O2/c1-25-8-2-3-17(14-25)26-9-11-27(12-10-26)21(30)18-13-19(20(23)29)28(24-18)16-6-4-15(22)5-7-16/h4-7,17,19H,2-3,8-14H2,1H3,(H2,23,29).
What are the key properties of 2-(4-fluorophenyl)-5-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide?
2-(4-fluorophenyl)-5-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 86958458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).