[4-[2-chloro-3-pyrazol-1-yl-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 1-methylpyrazole-4-carboxylate

C21H16ClF3N6O3 — CID 134301326

IUPAC[4-[2-chloro-3-pyrazol-1-yl-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 1-methylpyrazole-4-carboxylate
SMILESCc1nn(C)c(OC(=O)c2cnn(C)c2)c1C(=O)c1ccc(C(F)(F)F)c(-n2cccn2)c1Cl
InChIInChI=1S/C21H16ClF3N6O3/c1-11-15(19(30(3)28-11)34-20(33)12-9-27-29(2)10-12)18(32)13-5-6-14(21(23,24)25)17(16(13)22)31-8-4-7-26-31/h4-10H,1-3H3
InChIKeyGYOXMKMMDWSXTB-UHFFFAOYSA-N
MW492.85 g/mol
LogP3.77
Rot. Bonds5

About [4-[2-chloro-3-pyrazol-1-yl-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 1-methylpyrazole-4-carboxylate

[4-[2-chloro-3-pyrazol-1-yl-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 1-methylpyrazole-4-carboxylate (PubChem CID 134301326) has the molecular formula C21H16ClF3N6O3 and a molecular weight of 492.85 g/mol. Its IUPAC name is [4-[2-chloro-3-pyrazol-1-yl-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[4-[2-chloro-3-pyrazol-1-yl-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 1-methylpyrazole-4-carboxylate
PubChem CID134301326
Molecular FormulaC21H16ClF3N6O3
Molecular Weight492.85 g/mol
Exact Mass492.09
IUPAC Name[4-[2-chloro-3-pyrazol-1-yl-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 1-methylpyrazole-4-carboxylate
SMILESCc1nn(C)c(OC(=O)c2cnn(C)c2)c1C(=O)c1ccc(C(F)(F)F)c(-n2cccn2)c1Cl
InChIInChI=1S/C21H16ClF3N6O3/c1-11-15(19(30(3)28-11)34-20(33)12-9-27-29(2)10-12)18(32)13-5-6-14(21(23,24)25)17(16(13)22)31-8-4-7-26-31/h4-10H,1-3H3
InChIKeyGYOXMKMMDWSXTB-UHFFFAOYSA-N
XLogP3.77
TPSA96.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.85
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-3-pyrazol-1-yl-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 1-methylpyrazole-4-carboxylate?
The IUPAC name of [4-[2-chloro-3-pyrazol-1-yl-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 1-methylpyrazole-4-carboxylate (CID 134301326) is [4-[2-chloro-3-pyrazol-1-yl-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 1-methylpyrazole-4-carboxylate.
What is the SMILES notation for [4-[2-chloro-3-pyrazol-1-yl-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 1-methylpyrazole-4-carboxylate?
The canonical SMILES for [4-[2-chloro-3-pyrazol-1-yl-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 1-methylpyrazole-4-carboxylate is Cc1nn(C)c(OC(=O)c2cnn(C)c2)c1C(=O)c1ccc(C(F)(F)F)c(-n2cccn2)c1Cl.
What is the InChIKey of [4-[2-chloro-3-pyrazol-1-yl-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 1-methylpyrazole-4-carboxylate?
The InChIKey is GYOXMKMMDWSXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N6O3/c1-11-15(19(30(3)28-11)34-20(33)12-9-27-29(2)10-12)18(32)13-5-6-14(21(23,24)25)17(16(13)22)31-8-4-7-26-31/h4-10H,1-3H3.
What are the key properties of [4-[2-chloro-3-pyrazol-1-yl-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 1-methylpyrazole-4-carboxylate?
[4-[2-chloro-3-pyrazol-1-yl-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 1-methylpyrazole-4-carboxylate has a molecular weight of 492.85 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-3-pyrazol-1-yl-4-(trifluoromethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 134301326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).