(3S)-2-(4-fluorophenyl)-5-N-(2-pyridin-2-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide

C18H18FN5O2 — CID 39898089

IUPAC(3S)-2-(4-fluorophenyl)-5-N-(2-pyridin-2-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)[C@@H]1CC(C(=O)NCCc2ccccn2)=NN1c1ccc(F)cc1
InChIInChI=1S/C18H18FN5O2/c19-12-4-6-14(7-5-12)24-16(17(20)25)11-15(23-24)18(26)22-10-8-13-3-1-2-9-21-13/h1-7,9,16H,8,10-11H2,(H2,20,25)(H,22,26)/t16-/m0/s1
InChIKeyLAMCQNJPJQHVPL-INIZCTEOSA-N
MW355.37 g/mol
LogP1.00
Rot. Bonds6

About (3S)-2-(4-fluorophenyl)-5-N-(2-pyridin-2-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide

(3S)-2-(4-fluorophenyl)-5-N-(2-pyridin-2-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 39898089) has the molecular formula C18H18FN5O2 and a molecular weight of 355.37 g/mol. Its IUPAC name is (3S)-2-(4-fluorophenyl)-5-N-(2-pyridin-2-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S)-2-(4-fluorophenyl)-5-N-(2-pyridin-2-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID39898089
Molecular FormulaC18H18FN5O2
Molecular Weight355.37 g/mol
Exact Mass355.14
IUPAC Name(3S)-2-(4-fluorophenyl)-5-N-(2-pyridin-2-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)[C@@H]1CC(C(=O)NCCc2ccccn2)=NN1c1ccc(F)cc1
InChIInChI=1S/C18H18FN5O2/c19-12-4-6-14(7-5-12)24-16(17(20)25)11-15(23-24)18(26)22-10-8-13-3-1-2-9-21-13/h1-7,9,16H,8,10-11H2,(H2,20,25)(H,22,26)/t16-/m0/s1
InChIKeyLAMCQNJPJQHVPL-INIZCTEOSA-N
XLogP1.00
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-N-(1,3-benzothiazol-2-ylmethyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 134027985
(3R)-2-phenyl-5-N-(2-thiophen-3-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 51938051
5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55613122
2-(4-fluorophenyl)-5-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55903469
2,4-difluoro-N-(2-pyridin-2-ylethyl)benzamide
CID 51164132
2-phenyl-5-[4-(2-pyridin-2-ylacetyl)piperazine-1-carbonyl]-3,4-dihydropyrazole-3-carboxamide
CID 56521146
6-(4-fluorophenyl)-N-(2-pyridin-2-ylethyl)-6,7-dihydro-4H-triazolo[5,1-c][1,4]oxazine-3-carboxamide
CID 91893771
3-cyano-1-(4-fluorophenyl)-N-(2-pyridin-2-ylethyl)pyrrole-2-carboxamide
CID 809823
5-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 43066120
3-(4-fluorophenyl)sulfanyl-N-(2-pyridin-2-ylethyl)propanamide
CID 51072652
2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55560989
(3S)-5-N-[[(2R)-1,4-dioxan-2-yl]methyl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 94562873

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-fluorophenyl)-5-N-(2-pyridin-2-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of (3S)-2-(4-fluorophenyl)-5-N-(2-pyridin-2-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide (CID 39898089) is (3S)-2-(4-fluorophenyl)-5-N-(2-pyridin-2-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for (3S)-2-(4-fluorophenyl)-5-N-(2-pyridin-2-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for (3S)-2-(4-fluorophenyl)-5-N-(2-pyridin-2-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide is NC(=O)[C@@H]1CC(C(=O)NCCc2ccccn2)=NN1c1ccc(F)cc1.
What is the InChIKey of (3S)-2-(4-fluorophenyl)-5-N-(2-pyridin-2-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is LAMCQNJPJQHVPL-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18FN5O2/c19-12-4-6-14(7-5-12)24-16(17(20)25)11-15(23-24)18(26)22-10-8-13-3-1-2-9-21-13/h1-7,9,16H,8,10-11H2,(H2,20,25)(H,22,26)/t16-/m0/s1.
What are the key properties of (3S)-2-(4-fluorophenyl)-5-N-(2-pyridin-2-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
(3S)-2-(4-fluorophenyl)-5-N-(2-pyridin-2-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 355.37 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-fluorophenyl)-5-N-(2-pyridin-2-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 39898089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).