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[2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

C21H18ClF6N5O2 — CID 156863454

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESC[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)nn3C)c2CCN1C(=O)c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C21H18ClF6N5O2/c1-10-17-13(18(32(3)30-17)15-9-16(20(23,24)25)29-31(15)2)6-7-33(10)19(34)12-5-4-11(8-14(12)22)35-21(26,27)28/h4-5,8-10H,6-7H2,1-3H3/t10-/m0/s1
InChIKeyBXZWSMYFSKXHKH-JTQLQIEISA-N
MW521.85 g/mol
LogP5.15
Rot. Bonds3

About [2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone

[2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (PubChem CID 156863454) has the molecular formula C21H18ClF6N5O2 and a molecular weight of 521.85 g/mol. Its IUPAC name is [2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.

Molecular Properties

Compound Name[2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
PubChem CID156863454
Molecular FormulaC21H18ClF6N5O2
Molecular Weight521.85 g/mol
Exact Mass521.11
IUPAC Name[2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone
SMILESC[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)nn3C)c2CCN1C(=O)c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C21H18ClF6N5O2/c1-10-17-13(18(32(3)30-17)15-9-16(20(23,24)25)29-31(15)2)6-7-33(10)19(34)12-5-4-11(8-14(12)22)35-21(26,27)28/h4-5,8-10H,6-7H2,1-3H3/t10-/m0/s1
InChIKeyBXZWSMYFSKXHKH-JTQLQIEISA-N
XLogP5.15
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.85
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The IUPAC name of [2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone (CID 156863454) is [2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone.
What is the SMILES notation for [2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The canonical SMILES for [2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is C[C@H]1c2nn(C)c(-c3cc(C(F)(F)F)nn3C)c2CCN1C(=O)c1ccc(OC(F)(F)F)cc1Cl.
What is the InChIKey of [2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
The InChIKey is BXZWSMYFSKXHKH-JTQLQIEISA-N. The full InChI is InChI=1S/C21H18ClF6N5O2/c1-10-17-13(18(32(3)30-17)15-9-16(20(23,24)25)29-31(15)2)6-7-33(10)19(34)12-5-4-11(8-14(12)22)35-21(26,27)28/h4-5,8-10H,6-7H2,1-3H3/t10-/m0/s1.
What are the key properties of [2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone?
[2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone has a molecular weight of 521.85 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(trifluoromethoxy)phenyl]-[(7S)-2,7-dimethyl-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]methanone is sourced from PubChem (CID 156863454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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