2-methyl-1-[1-propan-2-yl-4-[(Z)-prop-1-enyl]pyrazol-3-yl]propan-1-imine

C13H21N3 — CID 165130789

IUPAC2-methyl-1-[1-propan-2-yl-4-[(Z)-prop-1-enyl]pyrazol-3-yl]propan-1-imine
SMILES[H]/N=C(/c1nn(C(C)C)cc1/C=C\C)C(C)C
InChIInChI=1S/C13H21N3/c1-6-7-11-8-16(10(4)5)15-13(11)12(14)9(2)3/h6-10,14H,1-5H3/b7-6-,14-12+
InChIKeyLKQVMLACQYMRQQ-UCTGSFMMSA-N
MW219.33 g/mol
LogP3.52
Rot. Bonds4

About 2-methyl-1-[1-propan-2-yl-4-[(Z)-prop-1-enyl]pyrazol-3-yl]propan-1-imine

2-methyl-1-[1-propan-2-yl-4-[(Z)-prop-1-enyl]pyrazol-3-yl]propan-1-imine (PubChem CID 165130789) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-methyl-1-[1-propan-2-yl-4-[(Z)-prop-1-enyl]pyrazol-3-yl]propan-1-imine.

Molecular Properties

Compound Name2-methyl-1-[1-propan-2-yl-4-[(Z)-prop-1-enyl]pyrazol-3-yl]propan-1-imine
PubChem CID165130789
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name2-methyl-1-[1-propan-2-yl-4-[(Z)-prop-1-enyl]pyrazol-3-yl]propan-1-imine
SMILES[H]/N=C(/c1nn(C(C)C)cc1/C=C\C)C(C)C
InChIInChI=1S/C13H21N3/c1-6-7-11-8-16(10(4)5)15-13(11)12(14)9(2)3/h6-10,14H,1-5H3/b7-6-,14-12+
InChIKeyLKQVMLACQYMRQQ-UCTGSFMMSA-N
XLogP3.52
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-propan-2-yl-4-[(Z)-prop-1-enyl]pyrazol-3-yl]propan-1-imine?
The IUPAC name of 2-methyl-1-[1-propan-2-yl-4-[(Z)-prop-1-enyl]pyrazol-3-yl]propan-1-imine (CID 165130789) is 2-methyl-1-[1-propan-2-yl-4-[(Z)-prop-1-enyl]pyrazol-3-yl]propan-1-imine.
What is the SMILES notation for 2-methyl-1-[1-propan-2-yl-4-[(Z)-prop-1-enyl]pyrazol-3-yl]propan-1-imine?
The canonical SMILES for 2-methyl-1-[1-propan-2-yl-4-[(Z)-prop-1-enyl]pyrazol-3-yl]propan-1-imine is [H]/N=C(/c1nn(C(C)C)cc1/C=C\C)C(C)C.
What is the InChIKey of 2-methyl-1-[1-propan-2-yl-4-[(Z)-prop-1-enyl]pyrazol-3-yl]propan-1-imine?
The InChIKey is LKQVMLACQYMRQQ-UCTGSFMMSA-N. The full InChI is InChI=1S/C13H21N3/c1-6-7-11-8-16(10(4)5)15-13(11)12(14)9(2)3/h6-10,14H,1-5H3/b7-6-,14-12+.
What are the key properties of 2-methyl-1-[1-propan-2-yl-4-[(Z)-prop-1-enyl]pyrazol-3-yl]propan-1-imine?
2-methyl-1-[1-propan-2-yl-4-[(Z)-prop-1-enyl]pyrazol-3-yl]propan-1-imine has a molecular weight of 219.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-propan-2-yl-4-[(Z)-prop-1-enyl]pyrazol-3-yl]propan-1-imine is sourced from PubChem (CID 165130789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).