N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide

C19H22N4O3 — CID 1275805

IUPACN-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide
SMILESCC(/C=C/c1ccc2c(c1)OCO2)=NNC(=O)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C19H22N4O3/c1-12(5-6-13-7-8-15-16(9-13)26-11-25-15)20-23-18(24)14-10-17(22-21-14)19(2,3)4/h5-10H,11H2,1-4H3,(H,21,22)(H,23,24)/b6-5+,20-12?
InChIKeyBBAGLFJHRGVVDB-CLPMHEOYSA-N
MW354.41 g/mol
LogP3.26
Rot. Bonds4

About N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide

N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide (PubChem CID 1275805) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide
PubChem CID1275805
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC NameN-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide
SMILESCC(/C=C/c1ccc2c(c1)OCO2)=NNC(=O)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C19H22N4O3/c1-12(5-6-13-7-8-15-16(9-13)26-11-25-15)20-23-18(24)14-10-17(22-21-14)19(2,3)4/h5-10H,11H2,1-4H3,(H,21,22)(H,23,24)/b6-5+,20-12?
InChIKeyBBAGLFJHRGVVDB-CLPMHEOYSA-N
XLogP3.26
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.26
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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Related Compounds

N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-5-tert-butyl-1H-pyrazole-3-carboxamide
CID 5127333
N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide
CID 949999
N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide
CID 726709
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide
CID 726780
ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate
CID 3600323
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide
CID 129441391
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide
CID 1351487
N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
CID 825541
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
N-[(E)-[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-(4-propan-2-ylphenoxy)acetamide
CID 7393274
5-tert-butyl-N-[[4-(trifluoromethyl)phenyl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 2042115
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 40521779

Frequently Asked Questions

What is the IUPAC name of N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide (CID 1275805) is N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide is CC(/C=C/c1ccc2c(c1)OCO2)=NNC(=O)c1cc(C(C)(C)C)[nH]n1.
What is the InChIKey of N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide?
The InChIKey is BBAGLFJHRGVVDB-CLPMHEOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-12(5-6-13-7-8-15-16(9-13)26-11-25-15)20-23-18(24)14-10-17(22-21-14)19(2,3)4/h5-10H,11H2,1-4H3,(H,21,22)(H,23,24)/b6-5+,20-12?.
What are the key properties of N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide?
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-5-tert-butyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 1275805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).