1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

C14H21F3N4O2 — CID 75443301

IUPAC1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1C(NC(=O)NCC1(CO)CC1)C(F)(F)F
InChIInChI=1S/C14H21F3N4O2/c1-8-10(9(2)21(3)20-8)11(14(15,16)17)19-12(23)18-6-13(7-22)4-5-13/h11,22H,4-7H2,1-3H3,(H2,18,19,23)
InChIKeyHAXWIRXGFFNBLA-UHFFFAOYSA-N
MW334.34 g/mol
LogP1.71
Rot. Bonds5

About 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (PubChem CID 75443301) has the molecular formula C14H21F3N4O2 and a molecular weight of 334.34 g/mol. Its IUPAC name is 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
PubChem CID75443301
Molecular FormulaC14H21F3N4O2
Molecular Weight334.34 g/mol
Exact Mass334.16
IUPAC Name1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1C(NC(=O)NCC1(CO)CC1)C(F)(F)F
InChIInChI=1S/C14H21F3N4O2/c1-8-10(9(2)21(3)20-8)11(14(15,16)17)19-12(23)18-6-13(7-22)4-5-13/h11,22H,4-7H2,1-3H3,(H2,18,19,23)
InChIKeyHAXWIRXGFFNBLA-UHFFFAOYSA-N
XLogP1.71
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (CID 75443301) is 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is Cc1nn(C)c(C)c1C(NC(=O)NCC1(CO)CC1)C(F)(F)F.
What is the InChIKey of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is HAXWIRXGFFNBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O2/c1-8-10(9(2)21(3)20-8)11(14(15,16)17)19-12(23)18-6-13(7-22)4-5-13/h11,22H,4-7H2,1-3H3,(H2,18,19,23).
What are the key properties of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 334.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 75443301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).