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

C16H21ClFN3 — CID 114851493

IUPACN-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
SMILESCc1nn(Cc2ccc(Cl)cc2F)c(C)c1CNC(C)C
InChIInChI=1S/C16H21ClFN3/c1-10(2)19-8-15-11(3)20-21(12(15)4)9-13-5-6-14(17)7-16(13)18/h5-7,10,19H,8-9H2,1-4H3
InChIKeyFJSNAABRUQTACJ-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.84
Rot. Bonds5

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

N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine (PubChem CID 114851493) has the molecular formula C16H21ClFN3 and a molecular weight of 309.82 g/mol. Its IUPAC name is N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
PubChem CID114851493
Molecular FormulaC16H21ClFN3
Molecular Weight309.82 g/mol
Exact Mass309.14
IUPAC NameN-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
SMILESCc1nn(Cc2ccc(Cl)cc2F)c(C)c1CNC(C)C
InChIInChI=1S/C16H21ClFN3/c1-10(2)19-8-15-11(3)20-21(12(15)4)9-13-5-6-14(17)7-16(13)18/h5-7,10,19H,8-9H2,1-4H3
InChIKeyFJSNAABRUQTACJ-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-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 115983311
N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]cyclopropanamine
CID 114851495
N-[[1-[(5-chlorothiophen-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 43647937
(1S)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 27655015
(1R)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 27655607
4-(chloromethyl)-1-[(2,5-dichlorophenyl)methyl]-3,5-dimethylpyrazole
CID 65318538
N-[[1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 43647958
N-[[1-(2-fluoroethyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 80693701
N-[[3,5-dimethyl-1-[(5-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 102877955
N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]propan-2-amine;hydrochloride
CID 75530696
N-[[3,5-dimethyl-1-[(3-methyl-2-pyridinyl)methyl]pyrazol-4-yl]methyl]propan-2-amine
CID 115982259
N-[[4-chloro-2-(4,5-dimethylimidazol-1-yl)phenyl]methyl]propan-2-amine
CID 114854525

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine (CID 114851493) is N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine is Cc1nn(Cc2ccc(Cl)cc2F)c(C)c1CNC(C)C.
What is the InChIKey of N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is FJSNAABRUQTACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFN3/c1-10(2)19-8-15-11(3)20-21(12(15)4)9-13-5-6-14(17)7-16(13)18/h5-7,10,19H,8-9H2,1-4H3.
What are the key properties of N-[[1-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine?
N-[[1-[(4-chloro-2-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-[(4-chloro-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 114851493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).