N,N-bis[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoroaniline

C18H22FN5 — CID 166436407

IUPACN,N-bis[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoroaniline
SMILESCc1cc(C)n(CN(Cn2nc(C)cc2C)c2ccc(F)cc2)n1
InChIInChI=1S/C18H22FN5/c1-13-9-15(3)23(20-13)11-22(18-7-5-17(19)6-8-18)12-24-16(4)10-14(2)21-24/h5-10H,11-12H2,1-4H3
InChIKeyYIWJZAWJPROMGR-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.57
Rot. Bonds5

About N,N-bis[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoroaniline

N,N-bis[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoroaniline (PubChem CID 166436407) has the molecular formula C18H22FN5 and a molecular weight of 327.41 g/mol. Its IUPAC name is N,N-bis[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN,N-bis[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoroaniline
PubChem CID166436407
Molecular FormulaC18H22FN5
Molecular Weight327.41 g/mol
Exact Mass327.19
IUPAC NameN,N-bis[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoroaniline
SMILESCc1cc(C)n(CN(Cn2nc(C)cc2C)c2ccc(F)cc2)n1
InChIInChI=1S/C18H22FN5/c1-13-9-15(3)23(20-13)11-22(18-7-5-17(19)6-8-18)12-24-16(4)10-14(2)21-24/h5-10H,11-12H2,1-4H3
InChIKeyYIWJZAWJPROMGR-UHFFFAOYSA-N
XLogP3.57
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-bis((3,5-dimethylpyrazol-1-yl)methyl)aniline
CID 404563
N,N,N',N'-tetrakis[(3,5-dimethylpyrazol-1-yl)methyl]-1,4-phenylenediamine
CID 404575
N,N-bis((1h-pyrazol-1-yl)methyl)-4-fluoroaniline
CID 102288819
N-benzyl-N,N-bis[(3,5-dimethyl-1h-pyrazol-1-yl)methyl]amine
CID 2755344
N,N-bis(pyrazol-1-ylmethyl)aniline
CID 12820759
N-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-fluoroaniline
CID 762793
N-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-fluoroaniline
CID 27055432
4-[(4-fluorophenyl)diazenyl]-1,3,5-trimethyl-1H-pyrazole
CID 56696911
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methyl-1-phenyltetrazol-5-amine
CID 129611976
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropan-1-amine
CID 131908715
3,5-Dimethyl-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]-2,5-dihydropyrrol-2-yl]pyrazole
CID 175449973
1-(2,5-difluorophenyl)-6-(3,5-dimethylpyrazol-1-yl)-2H-pyrimidine-2,4-diamine
CID 176368668

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoroaniline?
The IUPAC name of N,N-bis[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoroaniline (CID 166436407) is N,N-bis[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for N,N-bis[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoroaniline?
The canonical SMILES for N,N-bis[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoroaniline is Cc1cc(C)n(CN(Cn2nc(C)cc2C)c2ccc(F)cc2)n1.
What is the InChIKey of N,N-bis[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoroaniline?
The InChIKey is YIWJZAWJPROMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5/c1-13-9-15(3)23(20-13)11-22(18-7-5-17(19)6-8-18)12-24-16(4)10-14(2)21-24/h5-10H,11-12H2,1-4H3.
What are the key properties of N,N-bis[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoroaniline?
N,N-bis[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoroaniline has a molecular weight of 327.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(3,5-dimethylpyrazol-1-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 166436407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).