1-butan-2-yl-5-cyclopropyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide

C20H23FN6O — CID 126773395

IUPAC1-butan-2-yl-5-cyclopropyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide
SMILESCCC(C)n1ncc(C(=O)Nc2n[nH]c(Cc3cccc(F)c3)n2)c1C1CC1
InChIInChI=1S/C20H23FN6O/c1-3-12(2)27-18(14-7-8-14)16(11-22-27)19(28)24-20-23-17(25-26-20)10-13-5-4-6-15(21)9-13/h4-6,9,11-12,14H,3,7-8,10H2,1-2H3,(H2,23,24,25,26,28)
InChIKeyNNSXVPISSWQEPJ-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.83
Rot. Bonds7

About 1-butan-2-yl-5-cyclopropyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide

1-butan-2-yl-5-cyclopropyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide (PubChem CID 126773395) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-butan-2-yl-5-cyclopropyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-butan-2-yl-5-cyclopropyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide
PubChem CID126773395
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name1-butan-2-yl-5-cyclopropyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide
SMILESCCC(C)n1ncc(C(=O)Nc2n[nH]c(Cc3cccc(F)c3)n2)c1C1CC1
InChIInChI=1S/C20H23FN6O/c1-3-12(2)27-18(14-7-8-14)16(11-22-27)19(28)24-20-23-17(25-26-20)10-13-5-4-6-15(21)9-13/h4-6,9,11-12,14H,3,7-8,10H2,1-2H3,(H2,23,24,25,26,28)
InChIKeyNNSXVPISSWQEPJ-UHFFFAOYSA-N
XLogP3.83
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-cyclopropyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-butan-2-yl-5-cyclopropyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide (CID 126773395) is 1-butan-2-yl-5-cyclopropyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-butan-2-yl-5-cyclopropyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-butan-2-yl-5-cyclopropyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide is CCC(C)n1ncc(C(=O)Nc2n[nH]c(Cc3cccc(F)c3)n2)c1C1CC1.
What is the InChIKey of 1-butan-2-yl-5-cyclopropyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide?
The InChIKey is NNSXVPISSWQEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O/c1-3-12(2)27-18(14-7-8-14)16(11-22-27)19(28)24-20-23-17(25-26-20)10-13-5-4-6-15(21)9-13/h4-6,9,11-12,14H,3,7-8,10H2,1-2H3,(H2,23,24,25,26,28).
What are the key properties of 1-butan-2-yl-5-cyclopropyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide?
1-butan-2-yl-5-cyclopropyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide has a molecular weight of 382.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-cyclopropyl-N-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 126773395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).