N,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine

C26H31F3N4 — CID 157301618

IUPACN,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine
SMILESCN(C)CCCN1N=C2C(=Cc3cccc(C(F)(F)F)c3)CN(C)CC2C1c1ccccc1
InChIInChI=1S/C26H31F3N4/c1-31(2)13-8-14-33-25(20-10-5-4-6-11-20)23-18-32(3)17-21(24(23)30-33)15-19-9-7-12-22(16-19)26(27,28)29/h4-7,9-12,15-16,23,25H,8,13-14,17-18H2,1-3H3
InChIKeyHZXPGBYSHMNPES-UHFFFAOYSA-N
MW456.56 g/mol
LogP5.01
Rot. Bonds6

About N,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine

N,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine (PubChem CID 157301618) has the molecular formula C26H31F3N4 and a molecular weight of 456.56 g/mol. Its IUPAC name is N,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine
PubChem CID157301618
Molecular FormulaC26H31F3N4
Molecular Weight456.56 g/mol
Exact Mass456.25
IUPAC NameN,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine
SMILESCN(C)CCCN1N=C2C(=Cc3cccc(C(F)(F)F)c3)CN(C)CC2C1c1ccccc1
InChIInChI=1S/C26H31F3N4/c1-31(2)13-8-14-33-25(20-10-5-4-6-11-20)23-18-32(3)17-21(24(23)30-33)15-19-9-7-12-22(16-19)26(27,28)29/h4-7,9-12,15-16,23,25H,8,13-14,17-18H2,1-3H3
InChIKeyHZXPGBYSHMNPES-UHFFFAOYSA-N
XLogP5.01
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,3aS,7E)-2,5-dimethyl-3-[4-(trifluoromethyl)phenyl]-7-[[4-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 51697411
(7E)-3-(3-chlorophenyl)-7-[(3-chlorophenyl)methylidene]-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine;hydrochloride
CID 90668480
3-[3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-N,N-dimethylpropan-1-amine
CID 54073618
(3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 175456871
(7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydro-2H-pyrazolo[4,3-c]pyridine;hydrochloride
CID 90668464
4-[(Z)-[3-(4-cyanophenyl)-2,5-dimethyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-7-ylidene]methyl]benzonitrile
CID 177391841
3-[3-(trifluoromethyl)phenyl]-7-[[3-(trifluoromethyl)phenyl]methylidene]-2,3,3a,4-tetrahydrothiopyrano[4,3-c]pyrazole 5,5-dioxide
CID 86733928
N,N-dimethyl-3-[2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
CID 10089109
(7Z)-7-benzylidene-3-phenyl-2-prop-2-ynyl-3a,4-dihydro-3H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
CID 15567444
(2Z,6E)-4-methyl-2,6-bis[[3-(trifluoromethyl)phenyl]methylidene]cyclohexan-1-one
CID 2329911
N'-[3-(dimethylamino)propyl]-N,N-dimethyl-N'-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 91610944
2-benzyl-4-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-dihydrobenzo[b][1,6]naphthyridine-10-carboxylic acid
CID 3305251

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine (CID 157301618) is N,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine is CN(C)CCCN1N=C2C(=Cc3cccc(C(F)(F)F)c3)CN(C)CC2C1c1ccccc1.
What is the InChIKey of N,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine?
The InChIKey is HZXPGBYSHMNPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4/c1-31(2)13-8-14-33-25(20-10-5-4-6-11-20)23-18-32(3)17-21(24(23)30-33)15-19-9-7-12-22(16-19)26(27,28)29/h4-7,9-12,15-16,23,25H,8,13-14,17-18H2,1-3H3.
What are the key properties of N,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine?
N,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine has a molecular weight of 456.56 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[5-methyl-3-phenyl-7-[[3-(trifluoromethyl)phenyl]methylidene]-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-yl]propan-1-amine is sourced from PubChem (CID 157301618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).