3-(4-fluorophenyl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide

C21H21FN4O2 — CID 100701196

IUPAC3-(4-fluorophenyl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(N[C@H](c1cccnc1)C1CCOCC1)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C21H21FN4O2/c22-17-5-3-14(4-6-17)18-12-19(26-25-18)21(27)24-20(15-7-10-28-11-8-15)16-2-1-9-23-13-16/h1-6,9,12-13,15,20H,7-8,10-11H2,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyKDNBYVWKRKTXLF-FQEVSTJZSA-N
MW380.42 g/mol
LogP3.51
Rot. Bonds5

About 3-(4-fluorophenyl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide

3-(4-fluorophenyl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 100701196) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID100701196
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name3-(4-fluorophenyl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide
SMILESO=C(N[C@H](c1cccnc1)C1CCOCC1)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C21H21FN4O2/c22-17-5-3-14(4-6-17)18-12-19(26-25-18)21(27)24-20(15-7-10-28-11-8-15)16-2-1-9-23-13-16/h1-6,9,12-13,15,20H,7-8,10-11H2,(H,24,27)(H,25,26)/t20-/m0/s1
InChIKeyKDNBYVWKRKTXLF-FQEVSTJZSA-N
XLogP3.51
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide (CID 100701196) is 3-(4-fluorophenyl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide is O=C(N[C@H](c1cccnc1)C1CCOCC1)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is KDNBYVWKRKTXLF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-17-5-3-14(4-6-17)18-12-19(26-25-18)21(27)24-20(15-7-10-28-11-8-15)16-2-1-9-23-13-16/h1-6,9,12-13,15,20H,7-8,10-11H2,(H,24,27)(H,25,26)/t20-/m0/s1.
What are the key properties of 3-(4-fluorophenyl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide?
3-(4-fluorophenyl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 380.42 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[(S)-oxan-4-yl(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 100701196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).