(4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

C20H21FN4O — CID 141288565

IUPAC(4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESCn1cccc1-c1cc([C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)[nH]n1
InChIInChI=1S/C20H21FN4O/c1-24-10-3-5-19(24)18-12-17(22-23-18)15-4-2-11-25(13-15)20(26)14-6-8-16(21)9-7-14/h3,5-10,12,15H,2,4,11,13H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyJNQOJYUTTAWIJC-HNNXBMFYSA-N
MW352.41 g/mol
LogP3.57
Rot. Bonds3

About (4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

(4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (PubChem CID 141288565) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is (4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
PubChem CID141288565
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name(4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESCn1cccc1-c1cc([C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)[nH]n1
InChIInChI=1S/C20H21FN4O/c1-24-10-3-5-19(24)18-12-17(22-23-18)15-4-2-11-25(13-15)20(26)14-6-8-16(21)9-7-14/h3,5-10,12,15H,2,4,11,13H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyJNQOJYUTTAWIJC-HNNXBMFYSA-N
XLogP3.57
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
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(4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
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(4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
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[4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(1-methylpyrrol-2-yl)methanone
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(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
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(1-methylimidazol-2-yl)-[1-[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (CID 141288565) is (4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is Cn1cccc1-c1cc([C@H]2CCCN(C(=O)c3ccc(F)cc3)C2)[nH]n1.
What is the InChIKey of (4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is JNQOJYUTTAWIJC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21FN4O/c1-24-10-3-5-19(24)18-12-17(22-23-18)15-4-2-11-25(13-15)20(26)14-6-8-16(21)9-7-14/h3,5-10,12,15H,2,4,11,13H2,1H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
(4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 352.41 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 141288565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).