1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea

C16H16F3N5O3 — CID 87044584

IUPAC1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
SMILESCOCCn1cc(NC(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)cn1
InChIInChI=1S/C16H16F3N5O3/c1-26-5-4-24-9-13(8-21-24)23-15(25)22-12-2-3-14(11(6-12)7-20)27-10-16(17,18)19/h2-3,6,8-9H,4-5,10H2,1H3,(H2,22,23,25)
InChIKeyOSNHSNISUKIXIF-UHFFFAOYSA-N
MW383.33 g/mol
LogP2.99
Rot. Bonds7

About 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea

1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea (PubChem CID 87044584) has the molecular formula C16H16F3N5O3 and a molecular weight of 383.33 g/mol. Its IUPAC name is 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
PubChem CID87044584
Molecular FormulaC16H16F3N5O3
Molecular Weight383.33 g/mol
Exact Mass383.12
IUPAC Name1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
SMILESCOCCn1cc(NC(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)cn1
InChIInChI=1S/C16H16F3N5O3/c1-26-5-4-24-9-13(8-21-24)23-15(25)22-12-2-3-14(11(6-12)7-20)27-10-16(17,18)19/h2-3,6,8-9H,4-5,10H2,1H3,(H2,22,23,25)
InChIKeyOSNHSNISUKIXIF-UHFFFAOYSA-N
XLogP2.99
TPSA101.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 95168025
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dimethoxybenzamide
CID 55710580
4-(tert-butylsulfamoyl)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 46487287
N-[1-[3-cyano-4-(2,2,2-trifluoroethoxy)anilino]-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 55710601
3-[[1-(2-methoxyethyl)pyrazol-4-yl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428582
1-(2,3-dihydro-1-benzofuran-5-yl)-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea
CID 122131901
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 55710758
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]quinoline-2-carboxamide
CID 55711742
(E)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(3,5-dimethoxyphenyl)prop-2-enamide
CID 98797706
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 55961636
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-fluoro-2-iodobenzamide
CID 55743956
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 46467535

Frequently Asked Questions

What is the IUPAC name of 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea?
The IUPAC name of 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea (CID 87044584) is 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea.
What is the SMILES notation for 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea?
The canonical SMILES for 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea is COCCn1cc(NC(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)cn1.
What is the InChIKey of 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea?
The InChIKey is OSNHSNISUKIXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O3/c1-26-5-4-24-9-13(8-21-24)23-15(25)22-12-2-3-14(11(6-12)7-20)27-10-16(17,18)19/h2-3,6,8-9H,4-5,10H2,1H3,(H2,22,23,25).
What are the key properties of 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea?
1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea has a molecular weight of 383.33 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-[1-(2-methoxyethyl)pyrazol-4-yl]urea is sourced from PubChem (CID 87044584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).