1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea

C20H8Cl2F9N5O — CID 10196697

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea
SMILESN#Cc1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C20H8Cl2F9N5O/c21-13-4-10(20(29,30)31)5-14(22)16(13)36-15(6-12(7-32)35-36)34-17(37)33-11-2-8(18(23,24)25)1-9(3-11)19(26,27)28/h1-6H,(H2,33,34,37)
InChIKeyWBTIKXUXKKIPJC-UHFFFAOYSA-N
MW576.21 g/mol
LogP7.75
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea (PubChem CID 10196697) has the molecular formula C20H8Cl2F9N5O and a molecular weight of 576.21 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea
PubChem CID10196697
Molecular FormulaC20H8Cl2F9N5O
Molecular Weight576.21 g/mol
Exact Mass575.00
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea
SMILESN#Cc1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C20H8Cl2F9N5O/c21-13-4-10(20(29,30)31)5-14(22)16(13)36-15(6-12(7-32)35-36)34-17(37)33-11-2-8(18(23,24)25)1-9(3-11)19(26,27)28/h1-6H,(H2,33,34,37)
InChIKeyWBTIKXUXKKIPJC-UHFFFAOYSA-N
XLogP7.75
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.21
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea (CID 10196697) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea is N#Cc1cc(NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea?
The InChIKey is WBTIKXUXKKIPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8Cl2F9N5O/c21-13-4-10(20(29,30)31)5-14(22)16(13)36-15(6-12(7-32)35-36)34-17(37)33-11-2-8(18(23,24)25)1-9(3-11)19(26,27)28/h1-6H,(H2,33,34,37).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea has a molecular weight of 576.21 g/mol, XLogP of 7.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]urea is sourced from PubChem (CID 10196697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).