1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-6-propan-2-ylphenyl]-4-(trifluoromethyl)pyrazole

C26H21Cl2F7N4 — CID 146396547

IUPAC1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-6-propan-2-ylphenyl]-4-(trifluoromethyl)pyrazole
SMILESCC(C)c1cc(Cl)cc(CC(C)c2c(-n3cc(C(F)(F)F)cn3)ccc(Cl)c2F)c1-n1cc(C(F)(F)F)cn1
InChIInChI=1S/C26H21Cl2F7N4/c1-13(2)19-8-18(27)7-15(24(19)39-12-17(10-37-39)26(33,34)35)6-14(3)22-21(5-4-20(28)23(22)29)38-11-16(9-36-38)25(30,31)32/h4-5,7-14H,6H2,1-3H3
InChIKeyWZNXATJZEXCFCN-UHFFFAOYSA-N
MW593.37 g/mol
LogP9.01
Rot. Bonds6

About 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-6-propan-2-ylphenyl]-4-(trifluoromethyl)pyrazole

1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-6-propan-2-ylphenyl]-4-(trifluoromethyl)pyrazole (PubChem CID 146396547) has the molecular formula C26H21Cl2F7N4 and a molecular weight of 593.37 g/mol. Its IUPAC name is 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-6-propan-2-ylphenyl]-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-6-propan-2-ylphenyl]-4-(trifluoromethyl)pyrazole
PubChem CID146396547
Molecular FormulaC26H21Cl2F7N4
Molecular Weight593.37 g/mol
Exact Mass592.10
IUPAC Name1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-6-propan-2-ylphenyl]-4-(trifluoromethyl)pyrazole
SMILESCC(C)c1cc(Cl)cc(CC(C)c2c(-n3cc(C(F)(F)F)cn3)ccc(Cl)c2F)c1-n1cc(C(F)(F)F)cn1
InChIInChI=1S/C26H21Cl2F7N4/c1-13(2)19-8-18(27)7-15(24(19)39-12-17(10-37-39)26(33,34)35)6-14(3)22-21(5-4-20(28)23(22)29)38-11-16(9-36-38)25(30,31)32/h4-5,7-14H,6H2,1-3H3
InChIKeyWZNXATJZEXCFCN-UHFFFAOYSA-N
XLogP9.01
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.37
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-6-propan-2-ylphenyl]-4-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-6-propan-2-ylphenyl]-4-(trifluoromethyl)pyrazole (CID 146396547) is 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-6-propan-2-ylphenyl]-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-6-propan-2-ylphenyl]-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-6-propan-2-ylphenyl]-4-(trifluoromethyl)pyrazole is CC(C)c1cc(Cl)cc(CC(C)c2c(-n3cc(C(F)(F)F)cn3)ccc(Cl)c2F)c1-n1cc(C(F)(F)F)cn1.
What is the InChIKey of 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-6-propan-2-ylphenyl]-4-(trifluoromethyl)pyrazole?
The InChIKey is WZNXATJZEXCFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F7N4/c1-13(2)19-8-18(27)7-15(24(19)39-12-17(10-37-39)26(33,34)35)6-14(3)22-21(5-4-20(28)23(22)29)38-11-16(9-36-38)25(30,31)32/h4-5,7-14H,6H2,1-3H3.
What are the key properties of 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-6-propan-2-ylphenyl]-4-(trifluoromethyl)pyrazole?
1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-6-propan-2-ylphenyl]-4-(trifluoromethyl)pyrazole has a molecular weight of 593.37 g/mol, XLogP of 9.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[2-[3-chloro-2-fluoro-6-[4-(trifluoromethyl)pyrazol-1-yl]phenyl]propyl]-6-propan-2-ylphenyl]-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 146396547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).