2-(4-fluorophenyl)-5-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-3,5-dicarboxamide

C20H17FN6O2S — CID 56586284

IUPAC2-(4-fluorophenyl)-5-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)C1CC(C(=O)NCc2nc(-c3ccncc3)cs2)=NN1c1ccc(F)cc1
InChIInChI=1S/C20H17FN6O2S/c21-13-1-3-14(4-2-13)27-17(19(22)28)9-15(26-27)20(29)24-10-18-25-16(11-30-18)12-5-7-23-8-6-12/h1-8,11,17H,9-10H2,(H2,22,28)(H,24,29)
InChIKeyCVJUDRIKZXUCEB-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.08
Rot. Bonds6

About 2-(4-fluorophenyl)-5-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-3,5-dicarboxamide

2-(4-fluorophenyl)-5-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 56586284) has the molecular formula C20H17FN6O2S and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID56586284
Molecular FormulaC20H17FN6O2S
Molecular Weight424.46 g/mol
Exact Mass424.11
IUPAC Name2-(4-fluorophenyl)-5-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESNC(=O)C1CC(C(=O)NCc2nc(-c3ccncc3)cs2)=NN1c1ccc(F)cc1
InChIInChI=1S/C20H17FN6O2S/c21-13-1-3-14(4-2-13)27-17(19(22)28)9-15(26-27)20(29)24-10-18-25-16(11-30-18)12-5-7-23-8-6-12/h1-8,11,17H,9-10H2,(H2,22,28)(H,24,29)
InChIKeyCVJUDRIKZXUCEB-UHFFFAOYSA-N
XLogP2.08
TPSA113.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-acetyl-2-phenyl-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-5-carboxamide
CID 56586024
5-N-(1,3-benzothiazol-2-ylmethyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 134027985
2-(4-fluorophenyl)-5-N-[[3-(pyridine-4-carbonylamino)phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55903469
(3S)-2-(4-fluorophenyl)-5-N-(2-pyridin-2-ylethyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 39898089
5-acetyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
CID 134102072
2-(4-fluorophenyl)-5-N-[2-(4-methylphenoxy)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 42949836
5-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-phenyl-3,4-dihydropyrazole-3,5-dicarboxamide
CID 46578313
2-(4-fluorophenyl)-5-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55971413
N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-methylpyrazole-3-carboxamide
CID 131931773
(1S,3R,4R)-3-amino-N-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-4-hydroxycyclopentane-1-carboxamide
CID 154818526
5-N-(2-ethylsulfonylphenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55613122
5-N-[2-chloro-5-(propanoylamino)phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55799449

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-3,5-dicarboxamide (CID 56586284) is 2-(4-fluorophenyl)-5-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-3,5-dicarboxamide is NC(=O)C1CC(C(=O)NCc2nc(-c3ccncc3)cs2)=NN1c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is CVJUDRIKZXUCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6O2S/c21-13-1-3-14(4-2-13)27-17(19(22)28)9-15(26-27)20(29)24-10-18-25-16(11-30-18)12-5-7-23-8-6-12/h1-8,11,17H,9-10H2,(H2,22,28)(H,24,29).
What are the key properties of 2-(4-fluorophenyl)-5-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-3,5-dicarboxamide?
2-(4-fluorophenyl)-5-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 424.46 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-N-[(4-pyridin-4-yl-1,3-thiazol-2-yl)methyl]-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 56586284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).