1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2,4,6-trimethylphenyl)urea

C18H27N5O2 — CID 56792779

IUPAC1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)Nc2cnn(CC(O)CN(C)C)c2)c(C)c1
InChIInChI=1S/C18H27N5O2/c1-12-6-13(2)17(14(3)7-12)21-18(25)20-15-8-19-23(9-15)11-16(24)10-22(4)5/h6-9,16,24H,10-11H2,1-5H3,(H2,20,21,25)
InChIKeyVQMOMNPYFJHDQR-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.37
Rot. Bonds6

About 1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2,4,6-trimethylphenyl)urea

1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 56792779) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

Compound Name1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2,4,6-trimethylphenyl)urea
PubChem CID56792779
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2,4,6-trimethylphenyl)urea
SMILESCc1cc(C)c(NC(=O)Nc2cnn(CC(O)CN(C)C)c2)c(C)c1
InChIInChI=1S/C18H27N5O2/c1-12-6-13(2)17(14(3)7-12)21-18(25)20-15-8-19-23(9-15)11-16(24)10-22(4)5/h6-9,16,24H,10-11H2,1-5H3,(H2,20,21,25)
InChIKeyVQMOMNPYFJHDQR-UHFFFAOYSA-N
XLogP2.37
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.37
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-(2,4,6-trimethylphenyl)urea?
The IUPAC name of 1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2,4,6-trimethylphenyl)urea (CID 56792779) is 1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2,4,6-trimethylphenyl)urea.
What is the SMILES notation for 1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2,4,6-trimethylphenyl)urea?
The canonical SMILES for 1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)Nc2cnn(CC(O)CN(C)C)c2)c(C)c1.
What is the InChIKey of 1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2,4,6-trimethylphenyl)urea?
The InChIKey is VQMOMNPYFJHDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-12-6-13(2)17(14(3)7-12)21-18(25)20-15-8-19-23(9-15)11-16(24)10-22(4)5/h6-9,16,24H,10-11H2,1-5H3,(H2,20,21,25).
What are the key properties of 1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2,4,6-trimethylphenyl)urea?
1-[1-[3-(dimethylamino)-2-hydroxypropyl]pyrazol-4-yl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 345.45 g/mol, XLogP of 2.37, 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-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 56792779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).