N-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine

C16H21ClFN3 — CID 115983311

IUPACN-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
SMILESCc1nn(Cc2cccc(F)c2Cl)c(C)c1CNC(C)C
InChIInChI=1S/C16H21ClFN3/c1-10(2)19-8-14-11(3)20-21(12(14)4)9-13-6-5-7-15(18)16(13)17/h5-7,10,19H,8-9H2,1-4H3
InChIKeyDSIJELXIXOWBHI-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.84
Rot. Bonds5

About N-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine

N-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine (PubChem CID 115983311) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
PubChem CID115983311
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC NameN-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
SMILESCc1nn(Cc2cccc(F)c2Cl)c(C)c1CNC(C)C
InChIInChI=1S/C16H21ClFN3/c1-10(2)19-8-14-11(3)20-21(12(14)4)9-13-6-5-7-15(18)16(13)17/h5-7,10,19H,8-9H2,1-4H3
InChIKeyDSIJELXIXOWBHI-UHFFFAOYSA-N
XLogP3.84
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 114851493
(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 27655607
N-[[1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 43647937
1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 114930879
N-[[1-[(2,3-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
CID 43659086
N-[[3,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 115982259
[1-[(3-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 102856719
N-[[1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 43647958
(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 27655528
N-[[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 114930880
N-[[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 80693701
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]propan-2-amine;hydrochloride
CID 75530696

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine (CID 115983311) is N-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine is Cc1nn(Cc2cccc(F)c2Cl)c(C)c1CNC(C)C.
What is the InChIKey of N-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is DSIJELXIXOWBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-10(2)19-8-14-11(3)20-21(12(14)4)9-13-6-5-7-15(18)16(13)17/h5-7,10,19H,8-9H2,1-4H3.
What are the key properties of N-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine?
N-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 309.82 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 115983311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).