1-[2-(difluoromethoxy)phenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-amine

C17H22F2N4O — CID 75389920

IUPAC1-[2-(difluoromethoxy)phenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-amine
SMILESCc1c(CNC2CCN(c3ccccc3OC(F)F)C2)cnn1C
InChIInChI=1S/C17H22F2N4O/c1-12-13(10-21-22(12)2)9-20-14-7-8-23(11-14)15-5-3-4-6-16(15)24-17(18)19/h3-6,10,14,17,20H,7-9,11H2,1-2H3
InChIKeyBWIHARNTHWEWKB-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.70
Rot. Bonds6

About 1-[2-(difluoromethoxy)phenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-amine

1-[2-(difluoromethoxy)phenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-amine (PubChem CID 75389920) has the molecular formula C17H22F2N4O and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-amine
PubChem CID75389920
Molecular FormulaC17H22F2N4O
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name1-[2-(difluoromethoxy)phenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-amine
SMILESCc1c(CNC2CCN(c3ccccc3OC(F)F)C2)cnn1C
InChIInChI=1S/C17H22F2N4O/c1-12-13(10-21-22(12)2)9-20-14-7-8-23(11-14)15-5-3-4-6-16(15)24-17(18)19/h3-6,10,14,17,20H,7-9,11H2,1-2H3
InChIKeyBWIHARNTHWEWKB-UHFFFAOYSA-N
XLogP2.70
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-amine?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-amine (CID 75389920) is 1-[2-(difluoromethoxy)phenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-amine?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-amine is Cc1c(CNC2CCN(c3ccccc3OC(F)F)C2)cnn1C.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-amine?
The InChIKey is BWIHARNTHWEWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N4O/c1-12-13(10-21-22(12)2)9-20-14-7-8-23(11-14)15-5-3-4-6-16(15)24-17(18)19/h3-6,10,14,17,20H,7-9,11H2,1-2H3.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-amine?
1-[2-(difluoromethoxy)phenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-amine has a molecular weight of 336.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrrolidin-3-amine is sourced from PubChem (CID 75389920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).