(Z)-2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine

C10H12F3IN4 — CID 164719045

IUPAC(Z)-2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine
SMILESCn1cc(CC(=C/N)/C=N/CC(F)(F)F)c(I)n1
InChIInChI=1S/C10H12F3IN4/c1-18-5-8(9(14)17-18)2-7(3-15)4-16-6-10(11,12)13/h3-5H,2,6,15H2,1H3/b7-3-,16-4+
InChIKeyXSMYQXLZWHNBME-MNICVSAOSA-N
MW372.13 g/mol
LogP2.04
Rot. Bonds4

About (Z)-2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine

(Z)-2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine (PubChem CID 164719045) has the molecular formula C10H12F3IN4 and a molecular weight of 372.13 g/mol. Its IUPAC name is (Z)-2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine
PubChem CID164719045
Molecular FormulaC10H12F3IN4
Molecular Weight372.13 g/mol
Exact Mass372.01
IUPAC Name(Z)-2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine
SMILESCn1cc(CC(=C/N)/C=N/CC(F)(F)F)c(I)n1
InChIInChI=1S/C10H12F3IN4/c1-18-5-8(9(14)17-18)2-7(3-15)4-16-6-10(11,12)13/h3-5H,2,6,15H2,1H3/b7-3-,16-4+
InChIKeyXSMYQXLZWHNBME-MNICVSAOSA-N
XLogP2.04
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.13
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

alpha-Ethyl-1-methyl-1H-pyrazole-4-methanamine
CID 23005813
2,2,2-trifluoro-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-amine
CID 43124155
2-methyl-1-(1-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 43124222
alpha,1-Dimethyl-1H-pyrazole-4-ethanamine
CID 43199853
3-(1-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 47003365
4-(1-methyl-1H-pyrazol-4-yl)butan-1-amine
CID 50988989
2,2-dimethyl-1-(1-methyl-1H-pyrazol-4-yl)propan-1-amine dihydrochloride
CID 54593542
4-(1-methyl-1H-pyrazol-4-yl)butan-2-amine
CID 62127805
2-methyl-3-(1-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62505178
3-(1-methyl-1H-pyrazol-4-yl)propan-1-amine dihydrochloride
CID 90482959
4-(2-Bromo-1,1-difluoropropyl)-1-methyl-1h-pyrazole
CID 172052385
4-[(2R)-2-bromo-1,1-difluoropropyl]-1-methylpyrazole
CID 177850219

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine?
The IUPAC name of (Z)-2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine (CID 164719045) is (Z)-2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine.
What is the SMILES notation for (Z)-2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine?
The canonical SMILES for (Z)-2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine is Cn1cc(CC(=C/N)/C=N/CC(F)(F)F)c(I)n1.
What is the InChIKey of (Z)-2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine?
The InChIKey is XSMYQXLZWHNBME-MNICVSAOSA-N. The full InChI is InChI=1S/C10H12F3IN4/c1-18-5-8(9(14)17-18)2-7(3-15)4-16-6-10(11,12)13/h3-5H,2,6,15H2,1H3/b7-3-,16-4+.
What are the key properties of (Z)-2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine?
(Z)-2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine has a molecular weight of 372.13 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(3-iodo-1-methylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethylimino)prop-1-en-1-amine is sourced from PubChem (CID 164719045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).