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

C13H17F3N6O — CID 56793020

IUPAC1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCc1c(C(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)
InChIKeyCPASRCTYUDNVOD-UHFFFAOYSA-N
MW330.31 g/mol
LogP2.37
Rot. Bonds4

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

1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (PubChem CID 56793020) has the molecular formula C13H17F3N6O and a molecular weight of 330.31 g/mol. Its IUPAC name is 1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
PubChem CID56793020
Molecular FormulaC13H17F3N6O
Molecular Weight330.31 g/mol
Exact Mass330.14
IUPAC Name1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea
SMILESCc1c(C(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)
InChIKeyCPASRCTYUDNVOD-UHFFFAOYSA-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-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea (CID 56793020) is 1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is Cc1c(C(C)NC(=O)Nc2cnn(CC(F)(F)F)c2)cnn1C.
What is the InChIKey of 1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
The InChIKey is CPASRCTYUDNVOD-UHFFFAOYSA-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).
What are the key properties of 1-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea?
1-[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-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 56793020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).