1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

C13H17F3N6O — CID 95630708

IUPAC1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCc1c([C@@H](C)NC(=O)Nc2cnn(CC(F)(F)F)c2)cnn1C
InChIInChI=1S/C13H17F3N6O/c1-8(11-5-17-21(3)9(11)2)19-12(23)20-10-4-18-22(6-10)7-13(14,15)16/h4-6,8H,7H2,1-3H3,(H2,19,20,23)/t8-/m1/s1
InChIKeyCPASRCTYUDNVOD-MRVPVSSYSA-N
MW330.31 g/mol
LogP2.37
Rot. Bonds4

About 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea

1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (PubChem CID 95630708) has the molecular formula C13H17F3N6O and a molecular weight of 330.31 g/mol. Its IUPAC name is 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
PubChem CID95630708
Molecular FormulaC13H17F3N6O
Molecular Weight330.31 g/mol
Exact Mass330.14
IUPAC Name1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCc1c([C@@H](C)NC(=O)Nc2cnn(CC(F)(F)F)c2)cnn1C
InChIInChI=1S/C13H17F3N6O/c1-8(11-5-17-21(3)9(11)2)19-12(23)20-10-4-18-22(6-10)7-13(14,15)16/h4-6,8H,7H2,1-3H3,(H2,19,20,23)/t8-/m1/s1
InChIKeyCPASRCTYUDNVOD-MRVPVSSYSA-N
XLogP2.37
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (CID 95630708) is 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is Cc1c([C@@H](C)NC(=O)Nc2cnn(CC(F)(F)F)c2)cnn1C.
What is the InChIKey of 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The InChIKey is CPASRCTYUDNVOD-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H17F3N6O/c1-8(11-5-17-21(3)9(11)2)19-12(23)20-10-4-18-22(6-10)7-13(14,15)16/h4-6,8H,7H2,1-3H3,(H2,19,20,23)/t8-/m1/s1.
What are the key properties of 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea has a molecular weight of 330.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 95630708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).