5-[(3-fluorophenoxy)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-3-carboxamide

C14H13FN6O2 — CID 56739083

IUPAC5-[(3-fluorophenoxy)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(NCc1ncn[nH]1)c1cc(COc2cccc(F)c2)[nH]n1
InChIInChI=1S/C14H13FN6O2/c15-9-2-1-3-11(4-9)23-7-10-5-12(20-19-10)14(22)16-6-13-17-8-18-21-13/h1-5,8H,6-7H2,(H,16,22)(H,19,20)(H,17,18,21)
InChIKeyKCDWQVQLMTXGOB-UHFFFAOYSA-N
MW316.30 g/mol
LogP1.18
Rot. Bonds6

About 5-[(3-fluorophenoxy)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-3-carboxamide

5-[(3-fluorophenoxy)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-3-carboxamide (PubChem CID 56739083) has the molecular formula C14H13FN6O2 and a molecular weight of 316.30 g/mol. Its IUPAC name is 5-[(3-fluorophenoxy)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(3-fluorophenoxy)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-3-carboxamide
PubChem CID56739083
Molecular FormulaC14H13FN6O2
Molecular Weight316.30 g/mol
Exact Mass316.11
IUPAC Name5-[(3-fluorophenoxy)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-3-carboxamide
SMILESO=C(NCc1ncn[nH]1)c1cc(COc2cccc(F)c2)[nH]n1
InChIInChI=1S/C14H13FN6O2/c15-9-2-1-3-11(4-9)23-7-10-5-12(20-19-10)14(22)16-6-13-17-8-18-21-13/h1-5,8H,6-7H2,(H,16,22)(H,19,20)(H,17,18,21)
InChIKeyKCDWQVQLMTXGOB-UHFFFAOYSA-N
XLogP1.18
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,3-dimethylphenyl)methyl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 56755562
5-[(3-fluorophenoxy)methyl]-N-[(1-methylbenzimidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
CID 56753574
5-ethyl-N-[2-(3-fluorophenoxy)ethyl]-1H-pyrazole-3-carboxamide
CID 86981435
5-[(3-fluorophenoxy)methyl]-N-[1-(1H-imidazol-2-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 56751025
5-[(3-fluorophenoxy)methyl]-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-3-carboxamide
CID 56740922
5-[(3-fluorophenoxy)methyl]-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 95219629
5-[(3-methoxyphenoxy)methyl]-N-(pyridin-4-ylmethyl)-1H-pyrazole-3-carboxamide
CID 42197018
5-[(3-fluorophenoxy)methyl]-N-methyl-N-[(1S)-1-phenylethyl]-1H-pyrazole-3-carboxamide
CID 56747947
N-[(2R)-2,3-dihydroxypropyl]-5-[(3-fluorophenoxy)methyl]-N-methyl-1H-pyrazole-3-carboxamide
CID 95559001
N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-5-[(3-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 56752617
5-[(3-methoxyphenoxy)methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-pyrazole-3-carboxamide
CID 56756097
5-[(3-acetylphenoxy)methyl]-N-(pyridin-3-ylmethyl)-1H-pyrazole-3-carboxamide
CID 42194211

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenoxy)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-[(3-fluorophenoxy)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-3-carboxamide (CID 56739083) is 5-[(3-fluorophenoxy)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[(3-fluorophenoxy)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[(3-fluorophenoxy)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-3-carboxamide is O=C(NCc1ncn[nH]1)c1cc(COc2cccc(F)c2)[nH]n1.
What is the InChIKey of 5-[(3-fluorophenoxy)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-3-carboxamide?
The InChIKey is KCDWQVQLMTXGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN6O2/c15-9-2-1-3-11(4-9)23-7-10-5-12(20-19-10)14(22)16-6-13-17-8-18-21-13/h1-5,8H,6-7H2,(H,16,22)(H,19,20)(H,17,18,21).
What are the key properties of 5-[(3-fluorophenoxy)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-3-carboxamide?
5-[(3-fluorophenoxy)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-3-carboxamide has a molecular weight of 316.30 g/mol, XLogP of 1.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenoxy)methyl]-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56739083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).