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

C18H20N4O3 — CID 5127333

IUPACN-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NN=CC=Cc2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C18H20N4O3/c1-18(2,3)16-10-13(20-21-16)17(23)22-19-8-4-5-12-6-7-14-15(9-12)25-11-24-14/h4-10H,11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyQADXGUXNFJHECG-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.86
Rot. Bonds4

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

N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide (PubChem CID 5127333) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide
PubChem CID5127333
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NN=CC=Cc2ccc3c(c2)OCO3)n[nH]1
InChIInChI=1S/C18H20N4O3/c1-18(2,3)16-10-13(20-21-16)17(23)22-19-8-4-5-12-6-7-14-15(9-12)25-11-24-14/h4-10H,11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyQADXGUXNFJHECG-UHFFFAOYSA-N
XLogP2.86
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.86
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'}

Analyze N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide
CID 1275805
N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide
CID 3117392
N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-chloro-2-hydroxybenzamide
CID 126456997
5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 2042115
N-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 24792357
5-tert-butyl-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
CID 5332549
5-tert-butyl-N-[(2-chlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 760685
5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135514234
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
5-tert-butyl-N-[(E)-(2,6-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6863416
5-tert-butyl-N-[(E)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 44722262
5-tert-butyl-N-[(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1351155

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide (CID 5127333) is N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide is CC(C)(C)c1cc(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-tert-butyl-1H-pyrazole-3-carboxamide?
The InChIKey is QADXGUXNFJHECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-18(2,3)16-10-13(20-21-16)17(23)22-19-8-4-5-12-6-7-14-15(9-12)25-11-24-14/h4-10H,11H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide?
N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide has a molecular weight of 340.38 g/mol, XLogP of 2.86, 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-tert-butyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 5127333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).