N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-thiophen-2-ylpyrazole-4-carboxamide

C21H18FN5OS — CID 26352902

IUPACN-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-thiophen-2-ylpyrazole-4-carboxamide
SMILESCCNC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1-c1cccs1
InChIInChI=1S/C21H18FN5OS/c1-3-23-20(28)16-12-25-27(19(16)17-5-4-10-29-17)21-24-11-13(2)18(26-21)14-6-8-15(22)9-7-14/h4-12H,3H2,1-2H3,(H,23,28)
InChIKeyBYOJJVUNFVCMDT-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.26
Rot. Bonds5

About N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-thiophen-2-ylpyrazole-4-carboxamide

N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 26352902) has the molecular formula C21H18FN5OS and a molecular weight of 407.47 g/mol. Its IUPAC name is N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-thiophen-2-ylpyrazole-4-carboxamide
PubChem CID26352902
Molecular FormulaC21H18FN5OS
Molecular Weight407.47 g/mol
Exact Mass407.12
IUPAC NameN-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-thiophen-2-ylpyrazole-4-carboxamide
SMILESCCNC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1-c1cccs1
InChIInChI=1S/C21H18FN5OS/c1-3-23-20(28)16-12-25-27(19(16)17-5-4-10-29-17)21-24-11-13(2)18(26-21)14-6-8-15(22)9-7-14/h4-12H,3H2,1-2H3,(H,23,28)
InChIKeyBYOJJVUNFVCMDT-UHFFFAOYSA-N
XLogP4.26
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
CID 42324218
iodomethyl 3-[[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carbonyl]amino]propanoate
CID 126711757
N-[(2,3-dimethoxyphenyl)methyl]-5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 42238978
1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 42168881
5-cyclopropyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 42363400
5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide
CID 24898719
N-(2,2-dimethyloxan-4-yl)-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-methylpyrazole-4-carboxamide
CID 45187802
5-(methoxymethyl)-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-(2-pyridin-2-ylethyl)pyrazole-4-carboxamide
CID 42472788
1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N,5-dimethyl-N-(quinolin-5-ylmethyl)pyrazole-4-carboxamide
CID 26354146
1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-N,5-dimethyl-N-(oxolan-3-yl)pyrazole-4-carboxamide
CID 45166835
5-cyclopropyl-N-(2-hydroxyethyl)-N-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazole-4-carboxamide
CID 26341281
[5-methyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)pyrazol-4-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 42406160

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-thiophen-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-thiophen-2-ylpyrazole-4-carboxamide (CID 26352902) is N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-thiophen-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-thiophen-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-thiophen-2-ylpyrazole-4-carboxamide is CCNC(=O)c1cnn(-c2ncc(C)c(-c3ccc(F)cc3)n2)c1-c1cccs1.
What is the InChIKey of N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-thiophen-2-ylpyrazole-4-carboxamide?
The InChIKey is BYOJJVUNFVCMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5OS/c1-3-23-20(28)16-12-25-27(19(16)17-5-4-10-29-17)21-24-11-13(2)18(26-21)14-6-8-15(22)9-7-14/h4-12H,3H2,1-2H3,(H,23,28).
What are the key properties of N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-thiophen-2-ylpyrazole-4-carboxamide?
N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 26352902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).