N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3,5-dimethyl-1H-pyrazol-4-amine

C13H14ClF2N3O — CID 43777163

IUPACN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3,5-dimethyl-1H-pyrazol-4-amine
SMILESCc1n[nH]c(C)c1NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C13H14ClF2N3O/c1-7-12(8(2)19-18-7)17-6-9-5-10(14)3-4-11(9)20-13(15)16/h3-5,13,17H,6H2,1-2H3,(H,18,19)
InChIKeyMJOUETFAQFVNTH-UHFFFAOYSA-N
MW301.72 g/mol
LogP3.89
Rot. Bonds5

About N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3,5-dimethyl-1H-pyrazol-4-amine

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3,5-dimethyl-1H-pyrazol-4-amine (PubChem CID 43777163) has the molecular formula C13H14ClF2N3O and a molecular weight of 301.72 g/mol. Its IUPAC name is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3,5-dimethyl-1H-pyrazol-4-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3,5-dimethyl-1H-pyrazol-4-amine
PubChem CID43777163
Molecular FormulaC13H14ClF2N3O
Molecular Weight301.72 g/mol
Exact Mass301.08
IUPAC NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3,5-dimethyl-1H-pyrazol-4-amine
SMILESCc1n[nH]c(C)c1NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C13H14ClF2N3O/c1-7-12(8(2)19-18-7)17-6-9-5-10(14)3-4-11(9)20-13(15)16/h3-5,13,17H,6H2,1-2H3,(H,18,19)
InChIKeyMJOUETFAQFVNTH-UHFFFAOYSA-N
XLogP3.89
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(5-chloro-2-methoxybenzyl)[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]ethylamine
CID 46999917
5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-amine
CID 118522324
US11306096, Example 77
CID 130431011
3-(2-butoxy-5-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 70811915
3-(5-chloro-2-propoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 89969496
3,5-Dimethyl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrazol-4-amine
CID 118171215
[4-chloro-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenoxy]methanamine
CID 144448927
3,5-dimethyl-4-nitroso-2-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazol-2-ium
CID 144865350
5-[5-chloro-2-(difluoromethoxy)phenyl]-1-methyl-1H-pyrazol-4-amine
CID 146201463
1-[5-[5-chloro-2-(difluoromethoxy)phenyl]-1H-pyrazol-4-yl]-2H-pyrazolo[1,5-a]pyrimidine
CID 150000660
5-[5-chloro-2-(difluoromethoxy)phenyl]-4-pyrazol-1-yl-1H-pyrazole
CID 150642555
5-[5-chloro-2-(difluoromethoxy)phenyl]-N-methyl-1H-pyrazol-4-amine
CID 166969096

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3,5-dimethyl-1H-pyrazol-4-amine?
The IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3,5-dimethyl-1H-pyrazol-4-amine (CID 43777163) is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3,5-dimethyl-1H-pyrazol-4-amine.
What is the SMILES notation for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3,5-dimethyl-1H-pyrazol-4-amine?
The canonical SMILES for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3,5-dimethyl-1H-pyrazol-4-amine is Cc1n[nH]c(C)c1NCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3,5-dimethyl-1H-pyrazol-4-amine?
The InChIKey is MJOUETFAQFVNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3O/c1-7-12(8(2)19-18-7)17-6-9-5-10(14)3-4-11(9)20-13(15)16/h3-5,13,17H,6H2,1-2H3,(H,18,19).
What are the key properties of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3,5-dimethyl-1H-pyrazol-4-amine?
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3,5-dimethyl-1H-pyrazol-4-amine has a molecular weight of 301.72 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3,5-dimethyl-1H-pyrazol-4-amine is sourced from PubChem (CID 43777163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).