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

C21H19ClF3N3O2 — CID 18954838

IUPAC7-chloro-3a-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide
SMILESCC(C)C12COc3cc(Cl)ccc3C1=NN(C(=O)Nc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C21H19ClF3N3O2/c1-12(2)20-10-28(19(29)26-15-6-3-13(4-7-15)21(23,24)25)27-18(20)16-8-5-14(22)9-17(16)30-11-20/h3-9,12H,10-11H2,1-2H3,(H,26,29)
InChIKeyQQCORTSEIVSBTN-UHFFFAOYSA-N
MW437.85 g/mol
LogP5.65
Rot. Bonds2

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

7-chloro-3a-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide (PubChem CID 18954838) has the molecular formula C21H19ClF3N3O2 and a molecular weight of 437.85 g/mol. Its IUPAC name is 7-chloro-3a-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide.

Molecular Properties

Compound Name7-chloro-3a-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide
PubChem CID18954838
Molecular FormulaC21H19ClF3N3O2
Molecular Weight437.85 g/mol
Exact Mass437.11
IUPAC Name7-chloro-3a-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide
SMILESCC(C)C12COc3cc(Cl)ccc3C1=NN(C(=O)Nc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C21H19ClF3N3O2/c1-12(2)20-10-28(19(29)26-15-6-3-13(4-7-15)21(23,24)25)27-18(20)16-8-5-14(22)9-17(16)30-11-20/h3-9,12H,10-11H2,1-2H3,(H,26,29)
InChIKeyQQCORTSEIVSBTN-UHFFFAOYSA-N
XLogP5.65
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3a-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide?
The IUPAC name of 7-chloro-3a-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide (CID 18954838) is 7-chloro-3a-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide.
What is the SMILES notation for 7-chloro-3a-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide?
The canonical SMILES for 7-chloro-3a-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide is CC(C)C12COc3cc(Cl)ccc3C1=NN(C(=O)Nc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 7-chloro-3a-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide?
The InChIKey is QQCORTSEIVSBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2/c1-12(2)20-10-28(19(29)26-15-6-3-13(4-7-15)21(23,24)25)27-18(20)16-8-5-14(22)9-17(16)30-11-20/h3-9,12H,10-11H2,1-2H3,(H,26,29).
What are the key properties of 7-chloro-3a-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide?
7-chloro-3a-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide has a molecular weight of 437.85 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3a-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide is sourced from PubChem (CID 18954838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).