1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

C19H18F3N5O2 — CID 71237849

IUPAC1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESCc1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CO)nc2)c1
InChIInChI=1S/C19H18F3N5O2/c1-12-3-2-4-15(7-12)27-16(8-17(26-27)19(20,21)22)10-24-18(29)25-13-5-6-14(11-28)23-9-13/h2-9,28H,10-11H2,1H3,(H2,24,25,29)
InChIKeyQESAHPAAXMNWSZ-UHFFFAOYSA-N
MW405.38 g/mol
LogP3.41
Rot. Bonds5

About 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea

1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (PubChem CID 71237849) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
PubChem CID71237849
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea
SMILESCc1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CO)nc2)c1
InChIInChI=1S/C19H18F3N5O2/c1-12-3-2-4-15(7-12)27-16(8-17(26-27)19(20,21)22)10-24-18(29)25-13-5-6-14(11-28)23-9-13/h2-9,28H,10-11H2,1H3,(H2,24,25,29)
InChIKeyQESAHPAAXMNWSZ-UHFFFAOYSA-N
XLogP3.41
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The IUPAC name of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea (CID 71237849) is 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The canonical SMILES for 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is Cc1cccc(-n2nc(C(F)(F)F)cc2CNC(=O)Nc2ccc(CO)nc2)c1.
What is the InChIKey of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
The InChIKey is QESAHPAAXMNWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c1-12-3-2-4-15(7-12)27-16(8-17(26-27)19(20,21)22)10-24-18(29)25-13-5-6-14(11-28)23-9-13/h2-9,28H,10-11H2,1H3,(H2,24,25,29).
What are the key properties of 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea?
1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea has a molecular weight of 405.38 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(hydroxymethyl)-3-pyridinyl]-3-[[1-(3-methylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]urea is sourced from PubChem (CID 71237849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).