N-[(1Z,3E)-3-tert-butyl-1-(methylideneamino)penta-1,3-dienyl]-5-methyl-1H-pyrazol-3-amine

C14H22N4 — CID 126724590

IUPACN-[(1Z,3E)-3-tert-butyl-1-(methylideneamino)penta-1,3-dienyl]-5-methyl-1H-pyrazol-3-amine
SMILESC=N/C(=C\C(=C/C)C(C)(C)C)Nc1cc(C)[nH]n1
InChIInChI=1S/C14H22N4/c1-7-11(14(3,4)5)9-12(15-6)16-13-8-10(2)17-18-13/h7-9H,6H2,1-5H3,(H2,16,17,18)/b11-7+,12-9+
InChIKeyPMZAGHMUSRKGHV-HNWKWBPYSA-N
MW246.36 g/mol
LogP3.66
Rot. Bonds4

About N-[(1Z,3E)-3-tert-butyl-1-(methylideneamino)penta-1,3-dienyl]-5-methyl-1H-pyrazol-3-amine

N-[(1Z,3E)-3-tert-butyl-1-(methylideneamino)penta-1,3-dienyl]-5-methyl-1H-pyrazol-3-amine (PubChem CID 126724590) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is N-[(1Z,3E)-3-tert-butyl-1-(methylideneamino)penta-1,3-dienyl]-5-methyl-1H-pyrazol-3-amine.

Molecular Properties

Compound NameN-[(1Z,3E)-3-tert-butyl-1-(methylideneamino)penta-1,3-dienyl]-5-methyl-1H-pyrazol-3-amine
PubChem CID126724590
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC NameN-[(1Z,3E)-3-tert-butyl-1-(methylideneamino)penta-1,3-dienyl]-5-methyl-1H-pyrazol-3-amine
SMILESC=N/C(=C\C(=C/C)C(C)(C)C)Nc1cc(C)[nH]n1
InChIInChI=1S/C14H22N4/c1-7-11(14(3,4)5)9-12(15-6)16-13-8-10(2)17-18-13/h7-9H,6H2,1-5H3,(H2,16,17,18)/b11-7+,12-9+
InChIKeyPMZAGHMUSRKGHV-HNWKWBPYSA-N
XLogP3.66
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-3-tert-butyl-1-(methylideneamino)penta-1,3-dienyl]-5-methyl-1H-pyrazol-3-amine?
The IUPAC name of N-[(1Z,3E)-3-tert-butyl-1-(methylideneamino)penta-1,3-dienyl]-5-methyl-1H-pyrazol-3-amine (CID 126724590) is N-[(1Z,3E)-3-tert-butyl-1-(methylideneamino)penta-1,3-dienyl]-5-methyl-1H-pyrazol-3-amine.
What is the SMILES notation for N-[(1Z,3E)-3-tert-butyl-1-(methylideneamino)penta-1,3-dienyl]-5-methyl-1H-pyrazol-3-amine?
The canonical SMILES for N-[(1Z,3E)-3-tert-butyl-1-(methylideneamino)penta-1,3-dienyl]-5-methyl-1H-pyrazol-3-amine is C=N/C(=C\C(=C/C)C(C)(C)C)Nc1cc(C)[nH]n1.
What is the InChIKey of N-[(1Z,3E)-3-tert-butyl-1-(methylideneamino)penta-1,3-dienyl]-5-methyl-1H-pyrazol-3-amine?
The InChIKey is PMZAGHMUSRKGHV-HNWKWBPYSA-N. The full InChI is InChI=1S/C14H22N4/c1-7-11(14(3,4)5)9-12(15-6)16-13-8-10(2)17-18-13/h7-9H,6H2,1-5H3,(H2,16,17,18)/b11-7+,12-9+.
What are the key properties of N-[(1Z,3E)-3-tert-butyl-1-(methylideneamino)penta-1,3-dienyl]-5-methyl-1H-pyrazol-3-amine?
N-[(1Z,3E)-3-tert-butyl-1-(methylideneamino)penta-1,3-dienyl]-5-methyl-1H-pyrazol-3-amine has a molecular weight of 246.36 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-3-tert-butyl-1-(methylideneamino)penta-1,3-dienyl]-5-methyl-1H-pyrazol-3-amine is sourced from PubChem (CID 126724590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).