N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

C15H14N4O3 — CID 6823102

IUPACN-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NN=CC=Cc2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C15H14N4O3/c1-10-7-12(18-17-10)15(20)19-16-6-2-3-11-4-5-13-14(8-11)22-9-21-13/h2-8H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyNJRPPCUYLXVFAW-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.88
Rot. Bonds4

About N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 6823102) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID6823102
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)NN=CC=Cc2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C15H14N4O3/c1-10-7-12(18-17-10)15(20)19-16-6-2-3-11-4-5-13-14(8-11)22-9-21-13/h2-8H,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyNJRPPCUYLXVFAW-UHFFFAOYSA-N
XLogP1.88
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 6823102) is N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)NN=CC=Cc2ccc3c(c2)OCO3)n[nH]1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is NJRPPCUYLXVFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-10-7-12(18-17-10)15(20)19-16-6-2-3-11-4-5-13-14(8-11)22-9-21-13/h2-8H,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 298.30 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6823102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).