1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea

C30H20ClF6N5O2 — CID 155512053

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea
SMILESCOc1cc(Cl)cc(-c2nn(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)cc2-c2ccncc2)c1
InChIInChI=1S/C30H20ClF6N5O2/c1-44-25-10-18(9-21(31)14-25)27-26(17-5-7-38-8-6-17)16-42(41-27)24-4-2-3-22(15-24)39-28(43)40-23-12-19(29(32,33)34)11-20(13-23)30(35,36)37/h2-16H,1H3,(H2,39,40,43)
InChIKeyJNRBIZYBWZXQKC-UHFFFAOYSA-N
MW631.96 g/mol
LogP8.94
Rot. Bonds6

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea (PubChem CID 155512053) has the molecular formula C30H20ClF6N5O2 and a molecular weight of 631.96 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea
PubChem CID155512053
Molecular FormulaC30H20ClF6N5O2
Molecular Weight631.96 g/mol
Exact Mass631.12
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea
SMILESCOc1cc(Cl)cc(-c2nn(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)cc2-c2ccncc2)c1
InChIInChI=1S/C30H20ClF6N5O2/c1-44-25-10-18(9-21(31)14-25)27-26(17-5-7-38-8-6-17)16-42(41-27)24-4-2-3-22(15-24)39-28(43)40-23-12-19(29(32,33)34)11-20(13-23)30(35,36)37/h2-16H,1H3,(H2,39,40,43)
InChIKeyJNRBIZYBWZXQKC-UHFFFAOYSA-N
XLogP8.94
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.96
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea (CID 155512053) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea is COc1cc(Cl)cc(-c2nn(-c3cccc(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)cc2-c2ccncc2)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea?
The InChIKey is JNRBIZYBWZXQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20ClF6N5O2/c1-44-25-10-18(9-21(31)14-25)27-26(17-5-7-38-8-6-17)16-42(41-27)24-4-2-3-22(15-24)39-28(43)40-23-12-19(29(32,33)34)11-20(13-23)30(35,36)37/h2-16H,1H3,(H2,39,40,43).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea has a molecular weight of 631.96 g/mol, XLogP of 8.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[3-(3-chloro-5-methoxyphenyl)-4-pyridin-4-ylpyrazol-1-yl]phenyl]urea is sourced from PubChem (CID 155512053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).