N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)imidazole-4-carboxamide

C21H26FN5OS — CID 71117801

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)imidazole-4-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cnc(SCC(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H26FN5OS/c1-14(2)13-29-21-23-10-19(27(21)18-8-6-17(22)7-9-18)20(28)25(4)11-16-12-26(5)24-15(16)3/h6-10,12,14H,11,13H2,1-5H3
InChIKeyHLZZLVDRIQRLGS-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.07
Rot. Bonds7

About N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)imidazole-4-carboxamide

N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)imidazole-4-carboxamide (PubChem CID 71117801) has the molecular formula C21H26FN5OS and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)imidazole-4-carboxamide
PubChem CID71117801
Molecular FormulaC21H26FN5OS
Molecular Weight415.54 g/mol
Exact Mass415.18
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)imidazole-4-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cnc(SCC(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H26FN5OS/c1-14(2)13-29-21-23-10-19(27(21)18-8-6-17(22)7-9-18)20(28)25(4)11-16-12-26(5)24-15(16)3/h6-10,12,14H,11,13H2,1-5H3
InChIKeyHLZZLVDRIQRLGS-UHFFFAOYSA-N
XLogP4.07
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)imidazole-4-carboxamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)imidazole-4-carboxamide (CID 71117801) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)imidazole-4-carboxamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)imidazole-4-carboxamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)imidazole-4-carboxamide is Cc1nn(C)cc1CN(C)C(=O)c1cnc(SCC(C)C)n1-c1ccc(F)cc1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)imidazole-4-carboxamide?
The InChIKey is HLZZLVDRIQRLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5OS/c1-14(2)13-29-21-23-10-19(27(21)18-8-6-17(22)7-9-18)20(28)25(4)11-16-12-26(5)24-15(16)3/h6-10,12,14H,11,13H2,1-5H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)imidazole-4-carboxamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)imidazole-4-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-(2-methylpropylsulfanyl)imidazole-4-carboxamide is sourced from PubChem (CID 71117801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).