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

C13H15ClFN3 — CID 79149654

IUPACN-[[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(-c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C13H15ClFN3/c1-9(2)16-6-10-7-17-18(8-10)11-3-4-12(14)13(15)5-11/h3-5,7-9,16H,6H2,1-2H3
InChIKeyRYRPKEVDYLTWRB-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.16
Rot. Bonds4

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

N-[[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]methyl]propan-2-amine (PubChem CID 79149654) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is N-[[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]methyl]propan-2-amine
PubChem CID79149654
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC NameN-[[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cnn(-c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C13H15ClFN3/c1-9(2)16-6-10-7-17-18(8-10)11-3-4-12(14)13(15)5-11/h3-5,7-9,16H,6H2,1-2H3
InChIKeyRYRPKEVDYLTWRB-UHFFFAOYSA-N
XLogP3.16
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-3-fluorophenyl)-4-methylpyrazole
CID 79149054
3-[4-[(propan-2-ylamino)methyl]pyrazol-1-yl]benzonitrile
CID 61272507
N-[[1-(3-nitrophenyl)pyrazol-4-yl]methyl]propan-2-amine
CID 61271718
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrazole
CID 23445015
N-[[1-[(4-chloro-3-fluorophenyl)methyl]-5-methylpyrazol-4-yl]methyl]propan-2-amine
CID 107888009
N-[[1-(2-methylphenyl)pyrazol-4-yl]methyl]propan-2-amine
CID 61271515
(1S)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-1-pyridin-2-ylethanamine
CID 94193067
N-[(1-pyridin-2-ylpyrazol-4-yl)methyl]propan-2-amine
CID 61272105
2-[[1-(4-fluorophenyl)pyrazol-4-yl]methylamino]-4-methylpentan-1-ol
CID 110931861
N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 107889086
N-[[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]methyl]propan-1-amine
CID 61270360
N-[[3-[(4-chloro-3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]propan-2-amine
CID 107888054

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]methyl]propan-2-amine (CID 79149654) is N-[[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cnn(-c2ccc(Cl)c(F)c2)c1.
What is the InChIKey of N-[[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]methyl]propan-2-amine?
The InChIKey is RYRPKEVDYLTWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-9(2)16-6-10-7-17-18(8-10)11-3-4-12(14)13(15)5-11/h3-5,7-9,16H,6H2,1-2H3.
What are the key properties of N-[[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]methyl]propan-2-amine?
N-[[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]methyl]propan-2-amine has a molecular weight of 267.74 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chloro-3-fluorophenyl)pyrazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 79149654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).