1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide

C25H23FN6OS — CID 27164948

IUPAC1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C)[C@H](C)c3ccc(-n4cncn4)cc3)cc12
InChIInChI=1S/C25H23FN6OS/c1-16-22-12-23(34-25(22)31(29-16)13-18-4-8-20(26)9-5-18)24(33)30(3)17(2)19-6-10-21(11-7-19)32-15-27-14-28-32/h4-12,14-15,17H,13H2,1-3H3/t17-/m1/s1
InChIKeyYXBPATNNODNEEK-QGZVFWFLSA-N
MW474.57 g/mol
LogP5.01
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide

1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 27164948) has the molecular formula C25H23FN6OS and a molecular weight of 474.57 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID27164948
Molecular FormulaC25H23FN6OS
Molecular Weight474.57 g/mol
Exact Mass474.16
IUPAC Name1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C)[C@H](C)c3ccc(-n4cncn4)cc3)cc12
InChIInChI=1S/C25H23FN6OS/c1-16-22-12-23(34-25(22)31(29-16)13-18-4-8-20(26)9-5-18)24(33)30(3)17(2)19-6-10-21(11-7-19)32-15-27-14-28-32/h4-12,14-15,17H,13H2,1-3H3/t17-/m1/s1
InChIKeyYXBPATNNODNEEK-QGZVFWFLSA-N
XLogP5.01
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide with MolForge

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Related Compounds

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3-chloro-6-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide
CID 46821132
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2,4-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
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1-[(4-fluorophenyl)methyl]-3-methyl-N-[2-(methylamino)propyl]thieno[3,2-d]pyrazole-5-carboxamide
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CID 46667228
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
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azetidin-1-yl-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 27164948) is 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C)[C@H](C)c3ccc(-n4cncn4)cc3)cc12.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is YXBPATNNODNEEK-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H23FN6OS/c1-16-22-12-23(34-25(22)31(29-16)13-18-4-8-20(26)9-5-18)24(33)30(3)17(2)19-6-10-21(11-7-19)32-15-27-14-28-32/h4-12,14-15,17H,13H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide?
1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N,3-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 27164948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).