7-chloro-3a-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide

C19H15ClF3N3O2 — CID 67903618

IUPAC7-chloro-3a-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide
SMILESCC12COc3cc(Cl)ccc3C1=NN(C(=O)Nc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C19H15ClF3N3O2/c1-18-9-26(17(27)24-13-5-2-11(3-6-13)19(21,22)23)25-16(18)14-7-4-12(20)8-15(14)28-10-18/h2-8H,9-10H2,1H3,(H,24,27)
InChIKeyOPTQRHWCCHGYJM-UHFFFAOYSA-N
MW409.80 g/mol
LogP5.01
Rot. Bonds1

About 7-chloro-3a-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide

7-chloro-3a-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide (PubChem CID 67903618) has the molecular formula C19H15ClF3N3O2 and a molecular weight of 409.80 g/mol. Its IUPAC name is 7-chloro-3a-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide.

Molecular Properties

Compound Name7-chloro-3a-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide
PubChem CID67903618
Molecular FormulaC19H15ClF3N3O2
Molecular Weight409.80 g/mol
Exact Mass409.08
IUPAC Name7-chloro-3a-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide
SMILESCC12COc3cc(Cl)ccc3C1=NN(C(=O)Nc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C19H15ClF3N3O2/c1-18-9-26(17(27)24-13-5-2-11(3-6-13)19(21,22)23)25-16(18)14-7-4-12(20)8-15(14)28-10-18/h2-8H,9-10H2,1H3,(H,24,27)
InChIKeyOPTQRHWCCHGYJM-UHFFFAOYSA-N
XLogP5.01
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.80
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3a-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide?
The IUPAC name of 7-chloro-3a-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide (CID 67903618) is 7-chloro-3a-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide.
What is the SMILES notation for 7-chloro-3a-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide?
The canonical SMILES for 7-chloro-3a-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide is CC12COc3cc(Cl)ccc3C1=NN(C(=O)Nc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 7-chloro-3a-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide?
The InChIKey is OPTQRHWCCHGYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2/c1-18-9-26(17(27)24-13-5-2-11(3-6-13)19(21,22)23)25-16(18)14-7-4-12(20)8-15(14)28-10-18/h2-8H,9-10H2,1H3,(H,24,27).
What are the key properties of 7-chloro-3a-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide?
7-chloro-3a-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide has a molecular weight of 409.80 g/mol, XLogP of 5.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3a-methyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide is sourced from PubChem (CID 67903618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).