1-(3-fluorophenyl)-3-[2-[1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]pyrazol-3-yl]urea

C22H27FN6O3 — CID 45214616

IUPAC1-(3-fluorophenyl)-3-[2-[1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]pyrazol-3-yl]urea
SMILESCC(C(=O)N1CCC(n2nccc2NC(=O)Nc2cccc(F)c2)CC1)N1CCCC1=O
InChIInChI=1S/C22H27FN6O3/c1-15(28-11-3-6-20(28)30)21(31)27-12-8-18(9-13-27)29-19(7-10-24-29)26-22(32)25-17-5-2-4-16(23)14-17/h2,4-5,7,10,14-15,18H,3,6,8-9,11-13H2,1H3,(H2,25,26,32)
InChIKeyUXNBMTRIEVYXBV-UHFFFAOYSA-N
MW442.50 g/mol
LogP2.84
Rot. Bonds5

About 1-(3-fluorophenyl)-3-[2-[1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]pyrazol-3-yl]urea

1-(3-fluorophenyl)-3-[2-[1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]pyrazol-3-yl]urea (PubChem CID 45214616) has the molecular formula C22H27FN6O3 and a molecular weight of 442.50 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[2-[1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[2-[1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]pyrazol-3-yl]urea
PubChem CID45214616
Molecular FormulaC22H27FN6O3
Molecular Weight442.50 g/mol
Exact Mass442.21
IUPAC Name1-(3-fluorophenyl)-3-[2-[1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]pyrazol-3-yl]urea
SMILESCC(C(=O)N1CCC(n2nccc2NC(=O)Nc2cccc(F)c2)CC1)N1CCCC1=O
InChIInChI=1S/C22H27FN6O3/c1-15(28-11-3-6-20(28)30)21(31)27-12-8-18(9-13-27)29-19(7-10-24-29)26-22(32)25-17-5-2-4-16(23)14-17/h2,4-5,7,10,14-15,18H,3,6,8-9,11-13H2,1H3,(H2,25,26,32)
InChIKeyUXNBMTRIEVYXBV-UHFFFAOYSA-N
XLogP2.84
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]pyrazol-3-yl]-3-(3-fluorophenyl)urea
CID 56753158
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CID 56752652
1-[2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]pyrazol-3-yl]-3-(3-fluorophenyl)urea
CID 26394200
2,2-dimethyl-N-[2-[1-(2-pyrrolidin-1-ylpropanoyl)piperidin-4-yl]pyrazol-3-yl]propanamide
CID 56755417
[2-[(2-cyclopentylpyrazol-3-yl)amino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8846357
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CID 56744087
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CID 42150716
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CID 25298239
N-[2-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-fluorobenzamide
CID 24791290
N-[2-(1-benzylpiperidin-4-yl)pyrazol-3-yl]-3-fluorobenzamide
CID 42302028
3-fluoro-N-[2-[1-[[5-(2-methylpropyl)pyrazolidin-3-yl]methyl]piperidin-4-yl]pyrazol-3-yl]benzamide
CID 74812362
1-[(2R)-2-aminopropanoyl]-N-(3-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 119314077

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[2-[1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]pyrazol-3-yl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[2-[1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]pyrazol-3-yl]urea (CID 45214616) is 1-(3-fluorophenyl)-3-[2-[1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[2-[1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[2-[1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]pyrazol-3-yl]urea is CC(C(=O)N1CCC(n2nccc2NC(=O)Nc2cccc(F)c2)CC1)N1CCCC1=O.
What is the InChIKey of 1-(3-fluorophenyl)-3-[2-[1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]pyrazol-3-yl]urea?
The InChIKey is UXNBMTRIEVYXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O3/c1-15(28-11-3-6-20(28)30)21(31)27-12-8-18(9-13-27)29-19(7-10-24-29)26-22(32)25-17-5-2-4-16(23)14-17/h2,4-5,7,10,14-15,18H,3,6,8-9,11-13H2,1H3,(H2,25,26,32).
What are the key properties of 1-(3-fluorophenyl)-3-[2-[1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]pyrazol-3-yl]urea?
1-(3-fluorophenyl)-3-[2-[1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]pyrazol-3-yl]urea has a molecular weight of 442.50 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[2-[1-[2-(2-oxopyrrolidin-1-yl)propanoyl]piperidin-4-yl]pyrazol-3-yl]urea is sourced from PubChem (CID 45214616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).