1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(3-fluoro-4-methylphenyl)urea

C16H22FN5O2 — CID 111431072

IUPAC1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cnn(CC(O)CN(C)C)c2)cc1F
InChIInChI=1S/C16H22FN5O2/c1-11-4-5-12(6-15(11)17)19-16(24)20-13-7-18-22(8-13)10-14(23)9-21(2)3/h4-8,14,23H,9-10H2,1-3H3,(H2,19,20,24)
InChIKeyLKXVYTOTJYOGQI-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.90
Rot. Bonds6

About 1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(3-fluoro-4-methylphenyl)urea

1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(3-fluoro-4-methylphenyl)urea (PubChem CID 111431072) has the molecular formula C16H22FN5O2 and a molecular weight of 335.38 g/mol. Its IUPAC name is 1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(3-fluoro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(3-fluoro-4-methylphenyl)urea
PubChem CID111431072
Molecular FormulaC16H22FN5O2
Molecular Weight335.38 g/mol
Exact Mass335.18
IUPAC Name1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(3-fluoro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cnn(CC(O)CN(C)C)c2)cc1F
InChIInChI=1S/C16H22FN5O2/c1-11-4-5-12(6-15(11)17)19-16(24)20-13-7-18-22(8-13)10-14(23)9-21(2)3/h4-8,14,23H,9-10H2,1-3H3,(H2,19,20,24)
InChIKeyLKXVYTOTJYOGQI-UHFFFAOYSA-N
XLogP1.90
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(3-fluoro-4-methylphenyl)urea?
The IUPAC name of 1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(3-fluoro-4-methylphenyl)urea (CID 111431072) is 1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(3-fluoro-4-methylphenyl)urea.
What is the SMILES notation for 1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(3-fluoro-4-methylphenyl)urea?
The canonical SMILES for 1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(3-fluoro-4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cnn(CC(O)CN(C)C)c2)cc1F.
What is the InChIKey of 1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(3-fluoro-4-methylphenyl)urea?
The InChIKey is LKXVYTOTJYOGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O2/c1-11-4-5-12(6-15(11)17)19-16(24)20-13-7-18-22(8-13)10-14(23)9-21(2)3/h4-8,14,23H,9-10H2,1-3H3,(H2,19,20,24).
What are the key properties of 1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(3-fluoro-4-methylphenyl)urea?
1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(3-fluoro-4-methylphenyl)urea has a molecular weight of 335.38 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(3-fluoro-4-methylphenyl)urea is sourced from PubChem (CID 111431072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).