1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1S)-1-[(3S)-oxolan-3-yl]prop-2-ynyl]urea

C18H19FN4O2 — CID 99794107

IUPAC1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1S)-1-[(3S)-oxolan-3-yl]prop-2-ynyl]urea
SMILESC#C[C@@H](NC(=O)Nc1ccc(-n2cc(C)cn2)c(F)c1)[C@@H]1CCOC1
InChIInChI=1S/C18H19FN4O2/c1-3-16(13-6-7-25-11-13)22-18(24)21-14-4-5-17(15(19)8-14)23-10-12(2)9-20-23/h1,4-5,8-10,13,16H,6-7,11H2,2H3,(H2,21,22,24)/t13-,16-/m1/s1
InChIKeyUKIANJJRTJKMSY-CZUORRHYSA-N
MW342.37 g/mol
LogP2.48
Rot. Bonds4

About 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1S)-1-[(3S)-oxolan-3-yl]prop-2-ynyl]urea

1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1S)-1-[(3S)-oxolan-3-yl]prop-2-ynyl]urea (PubChem CID 99794107) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1S)-1-[(3S)-oxolan-3-yl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1S)-1-[(3S)-oxolan-3-yl]prop-2-ynyl]urea
PubChem CID99794107
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1S)-1-[(3S)-oxolan-3-yl]prop-2-ynyl]urea
SMILESC#C[C@@H](NC(=O)Nc1ccc(-n2cc(C)cn2)c(F)c1)[C@@H]1CCOC1
InChIInChI=1S/C18H19FN4O2/c1-3-16(13-6-7-25-11-13)22-18(24)21-14-4-5-17(15(19)8-14)23-10-12(2)9-20-23/h1,4-5,8-10,13,16H,6-7,11H2,2H3,(H2,21,22,24)/t13-,16-/m1/s1
InChIKeyUKIANJJRTJKMSY-CZUORRHYSA-N
XLogP2.48
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea
CID 71864264
1-[[1-(2-Methoxyethyl)cyclobutyl]methyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 71917901
1-(5-Fluoro-2-pyrazol-1-ylphenyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 71992284
1-butyl-3-[(1S)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea
CID 36961413
1-butyl-3-[(1R)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea
CID 36961415
1-Butyl-3-[1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]urea
CID 42954737
1-[1-[1-(4-Fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-3-[1-(oxolan-2-yl)ethyl]urea
CID 43074830
1-(4-Methoxybutyl)-3-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]urea
CID 48568377
1-[[1-(2,4-Difluorophenyl)pyrazol-4-yl]methyl]-3-[1-(oxolan-2-yl)ethyl]urea
CID 49637985
1-[[1-(4-Fluorophenyl)pyrrolidin-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 53519457
1-(3-Ethoxypropyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]urea
CID 60341068
1-(4-fluorobenzyl)-3-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)urea
CID 71810278

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1S)-1-[(3S)-oxolan-3-yl]prop-2-ynyl]urea?
The IUPAC name of 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1S)-1-[(3S)-oxolan-3-yl]prop-2-ynyl]urea (CID 99794107) is 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1S)-1-[(3S)-oxolan-3-yl]prop-2-ynyl]urea.
What is the SMILES notation for 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1S)-1-[(3S)-oxolan-3-yl]prop-2-ynyl]urea?
The canonical SMILES for 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1S)-1-[(3S)-oxolan-3-yl]prop-2-ynyl]urea is C#C[C@@H](NC(=O)Nc1ccc(-n2cc(C)cn2)c(F)c1)[C@@H]1CCOC1.
What is the InChIKey of 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1S)-1-[(3S)-oxolan-3-yl]prop-2-ynyl]urea?
The InChIKey is UKIANJJRTJKMSY-CZUORRHYSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-3-16(13-6-7-25-11-13)22-18(24)21-14-4-5-17(15(19)8-14)23-10-12(2)9-20-23/h1,4-5,8-10,13,16H,6-7,11H2,2H3,(H2,21,22,24)/t13-,16-/m1/s1.
What are the key properties of 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1S)-1-[(3S)-oxolan-3-yl]prop-2-ynyl]urea?
1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1S)-1-[(3S)-oxolan-3-yl]prop-2-ynyl]urea has a molecular weight of 342.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-[(1S)-1-[(3S)-oxolan-3-yl]prop-2-ynyl]urea is sourced from PubChem (CID 99794107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).