[3-chloro-4-(trifluoromethoxy)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

C15H13ClF3N3O3 — CID 66662525

IUPAC[3-chloro-4-(trifluoromethoxy)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)c(Cl)c1)N1CCc2cn[nH]c2C1
InChIInChI=1S/C15H13ClF3N3O3/c16-11-5-9(1-2-13(11)25-15(17,18)19)8-24-14(23)22-4-3-10-6-20-21-12(10)7-22/h1-2,5-6H,3-4,7-8H2,(H,20,21)
InChIKeyZTIDNBCRHGIHHW-UHFFFAOYSA-N
MW375.73 g/mol
LogP3.66
Rot. Bonds3

About [3-chloro-4-(trifluoromethoxy)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

[3-chloro-4-(trifluoromethoxy)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 66662525) has the molecular formula C15H13ClF3N3O3 and a molecular weight of 375.73 g/mol. Its IUPAC name is [3-chloro-4-(trifluoromethoxy)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Name[3-chloro-4-(trifluoromethoxy)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID66662525
Molecular FormulaC15H13ClF3N3O3
Molecular Weight375.73 g/mol
Exact Mass375.06
IUPAC Name[3-chloro-4-(trifluoromethoxy)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESO=C(OCc1ccc(OC(F)(F)F)c(Cl)c1)N1CCc2cn[nH]c2C1
InChIInChI=1S/C15H13ClF3N3O3/c16-11-5-9(1-2-13(11)25-15(17,18)19)8-24-14(23)22-4-3-10-6-20-21-12(10)7-22/h1-2,5-6H,3-4,7-8H2,(H,20,21)
InChIKeyZTIDNBCRHGIHHW-UHFFFAOYSA-N
XLogP3.66
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.73
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-chloro-4-(trifluoromethoxy)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate with MolForge

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 77090733
[3-Chloro-4-(trifluoromethyl)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[3,4-c]pyridine-6-carboxylate
CID 66662798
[4-(Trifluoromethoxy)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 154076289
ethyl 4-[2-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate
CID 59760158
ethyl 4-[1-[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]ethyl]piperazine-1-carboxylate
CID 71082275
ethyl 4-[[2-chloro-4-(1H-pyrazol-5-yl)cyclohexa-1,3-dien-5-yn-1-yl]oxymethyl]piperazine-1-carboxylate
CID 129036557
ethyl 4-[[2-chloro-4-(1H-pyrazol-5-yl)phenoxy]methyl]piperazine-1-carboxylate
CID 129036563
(4-Methoxyphenyl)methyl 1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carboxylate
CID 145116681
2-(2-Chlorophenoxy)-1-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)ethanone
CID 86859847

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(trifluoromethoxy)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of [3-chloro-4-(trifluoromethoxy)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (CID 66662525) is [3-chloro-4-(trifluoromethoxy)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for [3-chloro-4-(trifluoromethoxy)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for [3-chloro-4-(trifluoromethoxy)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is O=C(OCc1ccc(OC(F)(F)F)c(Cl)c1)N1CCc2cn[nH]c2C1.
What is the InChIKey of [3-chloro-4-(trifluoromethoxy)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is ZTIDNBCRHGIHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O3/c16-11-5-9(1-2-13(11)25-15(17,18)19)8-24-14(23)22-4-3-10-6-20-21-12(10)7-22/h1-2,5-6H,3-4,7-8H2,(H,20,21).
What are the key properties of [3-chloro-4-(trifluoromethoxy)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
[3-chloro-4-(trifluoromethoxy)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 375.73 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(trifluoromethoxy)phenyl]methyl 1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 66662525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).