1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea

C17H22FN5O — CID 97218514

IUPAC1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESC[C@@H](NC(=O)Nc1cc(F)cc(N2CCCC2)c1)c1cnn(C)c1
InChIInChI=1S/C17H22FN5O/c1-12(13-10-19-22(2)11-13)20-17(24)21-15-7-14(18)8-16(9-15)23-5-3-4-6-23/h7-12H,3-6H2,1-2H3,(H2,20,21,24)/t12-/m1/s1
InChIKeyXRRDNZQJHYENSR-GFCCVEGCSA-N
MW331.40 g/mol
LogP3.04
Rot. Bonds4

About 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea

1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea (PubChem CID 97218514) has the molecular formula C17H22FN5O and a molecular weight of 331.40 g/mol. Its IUPAC name is 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
PubChem CID97218514
Molecular FormulaC17H22FN5O
Molecular Weight331.40 g/mol
Exact Mass331.18
IUPAC Name1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
SMILESC[C@@H](NC(=O)Nc1cc(F)cc(N2CCCC2)c1)c1cnn(C)c1
InChIInChI=1S/C17H22FN5O/c1-12(13-10-19-22(2)11-13)20-17(24)21-15-7-14(18)8-16(9-15)23-5-3-4-6-23/h7-12H,3-6H2,1-2H3,(H2,20,21,24)/t12-/m1/s1
InChIKeyXRRDNZQJHYENSR-GFCCVEGCSA-N
XLogP3.04
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea with MolForge

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Related Compounds

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1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-(1-methylpyrazol-3-yl)urea
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1-(3-acetylphenyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
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CID 96520019
1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
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1-(2,3-dichlorophenyl)-3-[1-(1-methylpyrazol-4-yl)ethyl]urea
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2-chloro-N-(3-fluoro-5-pyrrolidin-1-ylphenyl)acetamide
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1-cyclohexyl-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea (CID 97218514) is 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea is C[C@@H](NC(=O)Nc1cc(F)cc(N2CCCC2)c1)c1cnn(C)c1.
What is the InChIKey of 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea?
The InChIKey is XRRDNZQJHYENSR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22FN5O/c1-12(13-10-19-22(2)11-13)20-17(24)21-15-7-14(18)8-16(9-15)23-5-3-4-6-23/h7-12H,3-6H2,1-2H3,(H2,20,21,24)/t12-/m1/s1.
What are the key properties of 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea?
1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea has a molecular weight of 331.40 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-pyrrolidin-1-ylphenyl)-3-[(1R)-1-(1-methylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 97218514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).