N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-3-methoxy-1-methylpyrazol-4-amine

C12H17F2N5O — CID 122167800

IUPACN-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-3-methoxy-1-methylpyrazol-4-amine
SMILESCOc1nn(C)cc1NCc1cnn(CC(F)F)c1C
InChIInChI=1S/C12H17F2N5O/c1-8-9(5-16-19(8)7-11(13)14)4-15-10-6-18(2)17-12(10)20-3/h5-6,11,15H,4,7H2,1-3H3
InChIKeyBDHKSKLAVRYECM-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.81
Rot. Bonds6

About N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-3-methoxy-1-methylpyrazol-4-amine

N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-3-methoxy-1-methylpyrazol-4-amine (PubChem CID 122167800) has the molecular formula C12H17F2N5O and a molecular weight of 285.30 g/mol. Its IUPAC name is N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-3-methoxy-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-3-methoxy-1-methylpyrazol-4-amine
PubChem CID122167800
Molecular FormulaC12H17F2N5O
Molecular Weight285.30 g/mol
Exact Mass285.14
IUPAC NameN-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-3-methoxy-1-methylpyrazol-4-amine
SMILESCOc1nn(C)cc1NCc1cnn(CC(F)F)c1C
InChIInChI=1S/C12H17F2N5O/c1-8-9(5-16-19(8)7-11(13)14)4-15-10-6-18(2)17-12(10)20-3/h5-6,11,15H,4,7H2,1-3H3
InChIKeyBDHKSKLAVRYECM-UHFFFAOYSA-N
XLogP1.81
TPSA56.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-3-methoxy-1-methylpyrazol-4-amine?
The IUPAC name of N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-3-methoxy-1-methylpyrazol-4-amine (CID 122167800) is N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-3-methoxy-1-methylpyrazol-4-amine.
What is the SMILES notation for N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-3-methoxy-1-methylpyrazol-4-amine?
The canonical SMILES for N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-3-methoxy-1-methylpyrazol-4-amine is COc1nn(C)cc1NCc1cnn(CC(F)F)c1C.
What is the InChIKey of N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-3-methoxy-1-methylpyrazol-4-amine?
The InChIKey is BDHKSKLAVRYECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N5O/c1-8-9(5-16-19(8)7-11(13)14)4-15-10-6-18(2)17-12(10)20-3/h5-6,11,15H,4,7H2,1-3H3.
What are the key properties of N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-3-methoxy-1-methylpyrazol-4-amine?
N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-3-methoxy-1-methylpyrazol-4-amine has a molecular weight of 285.30 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-difluoroethyl)-5-methylpyrazol-4-yl]methyl]-3-methoxy-1-methylpyrazol-4-amine is sourced from PubChem (CID 122167800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).