5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide

C18H18FN5O3S — CID 56500355

IUPAC5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCc1sc(NC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)c(C(N)=O)c1C
InChIInChI=1S/C18H18FN5O3S/c1-8-9(2)28-18(14(8)16(21)26)22-17(27)12-7-13(15(20)25)24(23-12)11-5-3-10(19)4-6-11/h3-6,13H,7H2,1-2H3,(H2,20,25)(H2,21,26)(H,22,27)
InChIKeyZNDLORGRMRSMQR-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.66
Rot. Bonds5

About 5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide

5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 56500355) has the molecular formula C18H18FN5O3S and a molecular weight of 403.44 g/mol. Its IUPAC name is 5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID56500355
Molecular FormulaC18H18FN5O3S
Molecular Weight403.44 g/mol
Exact Mass403.11
IUPAC Name5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESCc1sc(NC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)c(C(N)=O)c1C
InChIInChI=1S/C18H18FN5O3S/c1-8-9(2)28-18(14(8)16(21)26)22-17(27)12-7-13(15(20)25)24(23-12)11-5-3-10(19)4-6-11/h3-6,13H,7H2,1-2H3,(H2,20,25)(H2,21,26)(H,22,27)
InChIKeyZNDLORGRMRSMQR-UHFFFAOYSA-N
XLogP1.66
TPSA130.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 55572614
5-acetyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-3-carboxamide
CID 134102072
(3S)-2-(4-fluorophenyl)-5-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36629644
(3R)-2-(4-fluorophenyl)-5-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 36629629
2-(4-fluorophenyl)-5-N-(2-methyl-1,3-dioxoisoindol-5-yl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55560989
(3S)-2-(4-fluorophenyl)-5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 94171786
methyl 3-[[3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carbonyl]amino]-4-chlorobenzoate
CID 55561444
2-(4-fluorophenyl)-5-N-[2-(4-methylphenoxy)ethyl]-3,4-dihydropyrazole-3,5-dicarboxamide
CID 42949836
5-N-[6-(3,4-dimethylphenoxy)-3-pyridinyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55750330
5-N-[2-chloro-5-(propanoylamino)phenyl]-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 55799449
5-N-(4-ethyl-3-nitrophenyl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide
CID 86928208
(2,4,6-trimethylphenyl) 3-carbamoyl-2-(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 55571947

Frequently Asked Questions

What is the IUPAC name of 5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of 5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide (CID 56500355) is 5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide is Cc1sc(NC(=O)C2=NN(c3ccc(F)cc3)C(C(N)=O)C2)c(C(N)=O)c1C.
What is the InChIKey of 5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is ZNDLORGRMRSMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3S/c1-8-9(2)28-18(14(8)16(21)26)22-17(27)12-7-13(15(20)25)24(23-12)11-5-3-10(19)4-6-11/h3-6,13H,7H2,1-2H3,(H2,20,25)(H2,21,26)(H,22,27).
What are the key properties of 5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 403.44 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-fluorophenyl)-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 56500355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).