[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]methanone

C21H27FN4O2 — CID 164635757

IUPAC[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]methanone
SMILESCc1cc(F)ccc1-n1cc(O)c(C(=O)N2CCC[C@H](N3CCCC3)CC2)n1
InChIInChI=1S/C21H27FN4O2/c1-15-13-16(22)6-7-18(15)26-14-19(27)20(23-26)21(28)25-11-4-5-17(8-12-25)24-9-2-3-10-24/h6-7,13-14,17,27H,2-5,8-12H2,1H3/t17-/m0/s1
InChIKeyPVZCCCRGSXTLNO-KRWDZBQOSA-N
MW386.47 g/mol
LogP3.12
Rot. Bonds3

About [1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]methanone

[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]methanone (PubChem CID 164635757) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is [1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]methanone
PubChem CID164635757
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]methanone
SMILESCc1cc(F)ccc1-n1cc(O)c(C(=O)N2CCC[C@H](N3CCCC3)CC2)n1
InChIInChI=1S/C21H27FN4O2/c1-15-13-16(22)6-7-18(15)26-14-19(27)20(23-26)21(28)25-11-4-5-17(8-12-25)24-9-2-3-10-24/h6-7,13-14,17,27H,2-5,8-12H2,1H3/t17-/m0/s1
InChIKeyPVZCCCRGSXTLNO-KRWDZBQOSA-N
XLogP3.12
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]methanone?
The IUPAC name of [1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]methanone (CID 164635757) is [1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]methanone.
What is the SMILES notation for [1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]methanone?
The canonical SMILES for [1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]methanone is Cc1cc(F)ccc1-n1cc(O)c(C(=O)N2CCC[C@H](N3CCCC3)CC2)n1.
What is the InChIKey of [1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]methanone?
The InChIKey is PVZCCCRGSXTLNO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-15-13-16(22)6-7-18(15)26-14-19(27)20(23-26)21(28)25-11-4-5-17(8-12-25)24-9-2-3-10-24/h6-7,13-14,17,27H,2-5,8-12H2,1H3/t17-/m0/s1.
What are the key properties of [1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]methanone?
[1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]methanone has a molecular weight of 386.47 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluoro-2-methylphenyl)-4-hydroxypyrazol-3-yl]-[(4S)-4-pyrrolidin-1-ylazepan-1-yl]methanone is sourced from PubChem (CID 164635757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).