1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxylic acid;(1R)-1-[4-(trifluoromethyl)phenyl]ethanamine

C27H22Cl2F3N7O2 — CID 171928017

IUPAC1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxylic acid;(1R)-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(C(F)(F)F)cc1.O=C(O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1
InChIInChI=1S/C18H12Cl2N6O2.C9H10F3N/c19-11-7-5-10(6-8-11)17-12(9-15-21-24-25-22-15)16(18(27)28)23-26(17)14-4-2-1-3-13(14)20;1-6(13)7-2-4-8(5-3-7)9(10,11)12/h1-8H,9H2,(H,27,28)(H,21,22,24,25);2-6H,13H2,1H3/t;6-/m.1/s1
InChIKeyKXSASOXCZYCNBL-FCXZQVPUSA-N
MW604.42 g/mol
LogP6.37
Rot. Bonds6

About 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxylic acid;(1R)-1-[4-(trifluoromethyl)phenyl]ethanamine

1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxylic acid;(1R)-1-[4-(trifluoromethyl)phenyl]ethanamine (PubChem CID 171928017) has the molecular formula C27H22Cl2F3N7O2 and a molecular weight of 604.42 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxylic acid;(1R)-1-[4-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxylic acid;(1R)-1-[4-(trifluoromethyl)phenyl]ethanamine
PubChem CID171928017
Molecular FormulaC27H22Cl2F3N7O2
Molecular Weight604.42 g/mol
Exact Mass603.12
IUPAC Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxylic acid;(1R)-1-[4-(trifluoromethyl)phenyl]ethanamine
SMILESC[C@@H](N)c1ccc(C(F)(F)F)cc1.O=C(O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1
InChIInChI=1S/C18H12Cl2N6O2.C9H10F3N/c19-11-7-5-10(6-8-11)17-12(9-15-21-24-25-22-15)16(18(27)28)23-26(17)14-4-2-1-3-13(14)20;1-6(13)7-2-4-8(5-3-7)9(10,11)12/h1-8H,9H2,(H,27,28)(H,21,22,24,25);2-6H,13H2,1H3/t;6-/m.1/s1
InChIKeyKXSASOXCZYCNBL-FCXZQVPUSA-N
XLogP6.37
TPSA135.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.42
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxylic acid;(1R)-1-[4-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxylic acid;(1R)-1-[4-(trifluoromethyl)phenyl]ethanamine (CID 171928017) is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxylic acid;(1R)-1-[4-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxylic acid;(1R)-1-[4-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxylic acid;(1R)-1-[4-(trifluoromethyl)phenyl]ethanamine is C[C@@H](N)c1ccc(C(F)(F)F)cc1.O=C(O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1.
What is the InChIKey of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxylic acid;(1R)-1-[4-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is KXSASOXCZYCNBL-FCXZQVPUSA-N. The full InChI is InChI=1S/C18H12Cl2N6O2.C9H10F3N/c19-11-7-5-10(6-8-11)17-12(9-15-21-24-25-22-15)16(18(27)28)23-26(17)14-4-2-1-3-13(14)20;1-6(13)7-2-4-8(5-3-7)9(10,11)12/h1-8H,9H2,(H,27,28)(H,21,22,24,25);2-6H,13H2,1H3/t;6-/m.1/s1.
What are the key properties of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxylic acid;(1R)-1-[4-(trifluoromethyl)phenyl]ethanamine?
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxylic acid;(1R)-1-[4-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 604.42 g/mol, XLogP of 6.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxylic acid;(1R)-1-[4-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 171928017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).