tris(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane

C61H96FN9 — CID 161293440

IUPACtris(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane
SMILESCC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CF
InChIInChI=1S/3C20H31N3.CH3F/c3*1-15(22-20(5,6)7)16-8-10-17(11-9-16)18-12-21-23(13-18)14-19(2,3)4;1-2/h3*8-13,15,22H,14H2,1-7H3;1H3
InChIKeyVGQWIKWEGHFRRS-UHFFFAOYSA-N
MW974.50 g/mol
LogP15.72
Rot. Bonds12

About tris(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane

tris(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane (PubChem CID 161293440) has the molecular formula C61H96FN9 and a molecular weight of 974.50 g/mol. Its IUPAC name is tris(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane.

Molecular Properties

Compound Nametris(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane
PubChem CID161293440
Molecular FormulaC61H96FN9
Molecular Weight974.50 g/mol
Exact Mass973.78
IUPAC Nametris(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane
SMILESCC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CF
InChIInChI=1S/3C20H31N3.CH3F/c3*1-15(22-20(5,6)7)16-8-10-17(11-9-16)18-12-21-23(13-18)14-19(2,3)4;1-2/h3*8-13,15,22H,14H2,1-7H3;1H3
InChIKeyVGQWIKWEGHFRRS-UHFFFAOYSA-N
XLogP15.72
TPSA89.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.50
LogP ≤ 515.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2,2-dimethylpropyl)-4-phenylpyrazole
CID 149052021
2-methyl-N-[1-[4-(1-methylpyrrol-3-yl)phenyl]ethyl]propan-2-amine
CID 126654315
2-[4-(4-propan-2-ylphenyl)pyrazol-1-yl]ethanamine;hydrochloride
CID 164608290
2,2-dimethyl-N-(2-methylpropyl)-3-(4-phenylpyrazol-1-yl)propan-1-amine
CID 79619961
N-methyl-1-[4-(1-methylpyrazol-4-yl)phenyl]ethanamine
CID 61033157
N-[(1R)-1-[4-(2,2-dimethylpropyl)phenyl]ethyl]-2-methylpropan-2-amine
CID 158653973
4-(4-tert-butylphenyl)-1-ethylpyrazole
CID 126653145
N-[1-[4-(1-methylpyrazol-4-yl)phenyl]ethyl]propan-1-amine
CID 54980019
1-[4-[4-(2-fluorophenyl)phenyl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 166320415
(2S)-1-[4-(4-fluorophenyl)pyrazol-1-yl]propan-2-amine
CID 90069330
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(2,2,2-trifluoroethyl)pyrazole
CID 168993532
5-[1-(2,2-dimethylpropyl)pyrazol-4-yl]-6-(2-methylbenzotriazol-5-yl)pyridine-2-carbonitrile
CID 137373863

Frequently Asked Questions

What is the IUPAC name of tris(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane?
The IUPAC name of tris(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane (CID 161293440) is tris(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane.
What is the SMILES notation for tris(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane?
The canonical SMILES for tris(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane is CC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CC(NC(C)(C)C)c1ccc(-c2cnn(CC(C)(C)C)c2)cc1.CF.
What is the InChIKey of tris(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane?
The InChIKey is VGQWIKWEGHFRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H31N3.CH3F/c3*1-15(22-20(5,6)7)16-8-10-17(11-9-16)18-12-21-23(13-18)14-19(2,3)4;1-2/h3*8-13,15,22H,14H2,1-7H3;1H3.
What are the key properties of tris(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane?
tris(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane has a molecular weight of 974.50 g/mol, XLogP of 15.72, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N-[1-[4-[1-(2,2-dimethylpropyl)pyrazol-4-yl]phenyl]ethyl]-2-methylpropan-2-amine);fluoromethane is sourced from PubChem (CID 161293440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).