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

C20H24FN5OS — CID 123861881

IUPACN-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-propan-2-ylsulfanylimidazole-4-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cnc(SC(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H24FN5OS/c1-13(2)28-20-22-10-18(26(20)17-8-6-16(21)7-9-17)19(27)24(4)11-15-12-25(5)23-14(15)3/h6-10,12-13H,11H2,1-5H3
InChIKeyDHVKTNHPFLKZMT-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.83
Rot. Bonds6

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

N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-propan-2-ylsulfanylimidazole-4-carboxamide (PubChem CID 123861881) has the molecular formula C20H24FN5OS and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-propan-2-ylsulfanylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-propan-2-ylsulfanylimidazole-4-carboxamide
PubChem CID123861881
Molecular FormulaC20H24FN5OS
Molecular Weight401.51 g/mol
Exact Mass401.17
IUPAC NameN-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-propan-2-ylsulfanylimidazole-4-carboxamide
SMILESCc1nn(C)cc1CN(C)C(=O)c1cnc(SC(C)C)n1-c1ccc(F)cc1
InChIInChI=1S/C20H24FN5OS/c1-13(2)28-20-22-10-18(26(20)17-8-6-16(21)7-9-17)19(27)24(4)11-15-12-25(5)23-14(15)3/h6-10,12-13H,11H2,1-5H3
InChIKeyDHVKTNHPFLKZMT-UHFFFAOYSA-N
XLogP3.83
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.83
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-propan-2-ylsulfanylimidazole-4-carboxamide?
The IUPAC name of N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-propan-2-ylsulfanylimidazole-4-carboxamide (CID 123861881) is N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-propan-2-ylsulfanylimidazole-4-carboxamide.
What is the SMILES notation for N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-propan-2-ylsulfanylimidazole-4-carboxamide?
The canonical SMILES for N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-propan-2-ylsulfanylimidazole-4-carboxamide is Cc1nn(C)cc1CN(C)C(=O)c1cnc(SC(C)C)n1-c1ccc(F)cc1.
What is the InChIKey of N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-propan-2-ylsulfanylimidazole-4-carboxamide?
The InChIKey is DHVKTNHPFLKZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5OS/c1-13(2)28-20-22-10-18(26(20)17-8-6-16(21)7-9-17)19(27)24(4)11-15-12-25(5)23-14(15)3/h6-10,12-13H,11H2,1-5H3.
What are the key properties of N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-propan-2-ylsulfanylimidazole-4-carboxamide?
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)-N-methyl-2-propan-2-ylsulfanylimidazole-4-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 3.83, 6 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-propan-2-ylsulfanylimidazole-4-carboxamide is sourced from PubChem (CID 123861881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).