1-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea

C11H16ClF3N4O — CID 59833732

IUPAC1-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1nn(C(C)C)c(C(F)(F)F)c1Cl
InChIInChI=1S/C11H16ClF3N4O/c1-4-16-10(20)17-5-7-8(12)9(11(13,14)15)19(18-7)6(2)3/h6H,4-5H2,1-3H3,(H2,16,17,20)
InChIKeyXYSKRZMPADDTFH-UHFFFAOYSA-N
MW312.72 g/mol
LogP2.96
Rot. Bonds4

About 1-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea

1-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea (PubChem CID 59833732) has the molecular formula C11H16ClF3N4O and a molecular weight of 312.72 g/mol. Its IUPAC name is 1-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea.

Molecular Properties

Compound Name1-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea
PubChem CID59833732
Molecular FormulaC11H16ClF3N4O
Molecular Weight312.72 g/mol
Exact Mass312.10
IUPAC Name1-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea
SMILESCCNC(=O)NCc1nn(C(C)C)c(C(F)(F)F)c1Cl
InChIInChI=1S/C11H16ClF3N4O/c1-4-16-10(20)17-5-7-8(12)9(11(13,14)15)19(18-7)6(2)3/h6H,4-5H2,1-3H3,(H2,16,17,20)
InChIKeyXYSKRZMPADDTFH-UHFFFAOYSA-N
XLogP2.96
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea?
The IUPAC name of 1-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea (CID 59833732) is 1-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea.
What is the SMILES notation for 1-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea?
The canonical SMILES for 1-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea is CCNC(=O)NCc1nn(C(C)C)c(C(F)(F)F)c1Cl.
What is the InChIKey of 1-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea?
The InChIKey is XYSKRZMPADDTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF3N4O/c1-4-16-10(20)17-5-7-8(12)9(11(13,14)15)19(18-7)6(2)3/h6H,4-5H2,1-3H3,(H2,16,17,20).
What are the key properties of 1-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea?
1-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea has a molecular weight of 312.72 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-3-ethylurea is sourced from PubChem (CID 59833732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).