1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea

C18H25FN4O2 — CID 96516344

IUPAC1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
SMILESCc1nn(C(C)C)c(C)c1NC(=O)N[C@@H](C)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C18H25FN4O2/c1-10(2)23-13(5)16(11(3)22-23)21-18(25)20-12(4)17(24)14-6-8-15(19)9-7-14/h6-10,12,17,24H,1-5H3,(H2,20,21,25)/t12-,17+/m0/s1
InChIKeyISCXMTJVVJIAFG-YVEFUNNKSA-N
MW348.42 g/mol
LogP3.46
Rot. Bonds5

About 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea

1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea (PubChem CID 96516344) has the molecular formula C18H25FN4O2 and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
PubChem CID96516344
Molecular FormulaC18H25FN4O2
Molecular Weight348.42 g/mol
Exact Mass348.20
IUPAC Name1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
SMILESCc1nn(C(C)C)c(C)c1NC(=O)N[C@@H](C)[C@@H](O)c1ccc(F)cc1
InChIInChI=1S/C18H25FN4O2/c1-10(2)23-13(5)16(11(3)22-23)21-18(25)20-12(4)17(24)14-6-8-15(19)9-7-14/h6-10,12,17,24H,1-5H3,(H2,20,21,25)/t12-,17+/m0/s1
InChIKeyISCXMTJVVJIAFG-YVEFUNNKSA-N
XLogP3.46
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-dimethylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116785
1-(2,4-dimethylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116714
N-[1-(4-fluorophenyl)ethyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
CID 60931206
1-(4-chloro-2-methylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116733
1-[(1R,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(2-methoxyphenyl)urea
CID 95979768
1-(4-chloro-2-fluorophenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116756
1-(4-acetylphenyl)-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111115072
1-[(1R,2R)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)urea
CID 95979765
1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 74231995
1-[6-(dimethylamino)-3-pyridinyl]-3-[1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea
CID 111116864
1-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
CID 95979762
N-[(4-fluorophenyl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazol-4-amine
CID 54866495

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea?
The IUPAC name of 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea (CID 96516344) is 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea.
What is the SMILES notation for 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea?
The canonical SMILES for 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea is Cc1nn(C(C)C)c(C)c1NC(=O)N[C@@H](C)[C@@H](O)c1ccc(F)cc1.
What is the InChIKey of 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea?
The InChIKey is ISCXMTJVVJIAFG-YVEFUNNKSA-N. The full InChI is InChI=1S/C18H25FN4O2/c1-10(2)23-13(5)16(11(3)22-23)21-18(25)20-12(4)17(24)14-6-8-15(19)9-7-14/h6-10,12,17,24H,1-5H3,(H2,20,21,25)/t12-,17+/m0/s1.
What are the key properties of 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea?
1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea has a molecular weight of 348.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-3-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]urea is sourced from PubChem (CID 96516344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).