(5-chloro-2H-triazol-4-yl)-[(5R)-5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C17H11ClF3N5O2 — CID 6405205

IUPAC(5-chloro-2H-triazol-4-yl)-[(5R)-5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1n[nH]nc1Cl)N1N=C(c2ccc3ccccc3c2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C17H11ClF3N5O2/c18-14-13(22-25-23-14)15(27)26-16(28,17(19,20)21)8-12(24-26)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,28H,8H2,(H,22,23,25)/t16-/m1/s1
InChIKeyMSHQMQSVBTVQHZ-MRXNPFEDSA-N
MW409.76 g/mol
LogP3.11
Rot. Bonds2

About (5-chloro-2H-triazol-4-yl)-[(5R)-5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

(5-chloro-2H-triazol-4-yl)-[(5R)-5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 6405205) has the molecular formula C17H11ClF3N5O2 and a molecular weight of 409.76 g/mol. Its IUPAC name is (5-chloro-2H-triazol-4-yl)-[(5R)-5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2H-triazol-4-yl)-[(5R)-5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID6405205
Molecular FormulaC17H11ClF3N5O2
Molecular Weight409.76 g/mol
Exact Mass409.06
IUPAC Name(5-chloro-2H-triazol-4-yl)-[(5R)-5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESO=C(c1n[nH]nc1Cl)N1N=C(c2ccc3ccccc3c2)C[C@@]1(O)C(F)(F)F
InChIInChI=1S/C17H11ClF3N5O2/c18-14-13(22-25-23-14)15(27)26-16(28,17(19,20)21)8-12(24-26)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,28H,8H2,(H,22,23,25)/t16-/m1/s1
InChIKeyMSHQMQSVBTVQHZ-MRXNPFEDSA-N
XLogP3.11
TPSA94.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.76
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2H-triazol-4-yl)-[(5R)-5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (5-chloro-2H-triazol-4-yl)-[(5R)-5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 6405205) is (5-chloro-2H-triazol-4-yl)-[(5R)-5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (5-chloro-2H-triazol-4-yl)-[(5R)-5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (5-chloro-2H-triazol-4-yl)-[(5R)-5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is O=C(c1n[nH]nc1Cl)N1N=C(c2ccc3ccccc3c2)C[C@@]1(O)C(F)(F)F.
What is the InChIKey of (5-chloro-2H-triazol-4-yl)-[(5R)-5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is MSHQMQSVBTVQHZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H11ClF3N5O2/c18-14-13(22-25-23-14)15(27)26-16(28,17(19,20)21)8-12(24-26)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,28H,8H2,(H,22,23,25)/t16-/m1/s1.
What are the key properties of (5-chloro-2H-triazol-4-yl)-[(5R)-5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(5-chloro-2H-triazol-4-yl)-[(5R)-5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 409.76 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2H-triazol-4-yl)-[(5R)-5-hydroxy-3-naphthalen-2-yl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 6405205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).