3-(1-methylpyrrol-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C19H21N5O4 — CID 5445405

IUPAC3-(1-methylpyrrol-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc(-c3cccn3C)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C19H21N5O4/c1-24-7-5-6-15(24)13-10-14(22-21-13)19(25)23-20-11-12-8-16(26-2)18(28-4)17(9-12)27-3/h5-11H,1-4H3,(H,21,22)(H,23,25)/b20-11-
InChIKeyCLRPSHFQFOANBE-JAIQZWGSSA-N
MW383.41 g/mol
LogP2.20
Rot. Bonds7

About 3-(1-methylpyrrol-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(1-methylpyrrol-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 5445405) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is 3-(1-methylpyrrol-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1-methylpyrrol-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID5445405
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name3-(1-methylpyrrol-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCOc1cc(/C=N\NC(=O)c2cc(-c3cccn3C)n[nH]2)cc(OC)c1OC
InChIInChI=1S/C19H21N5O4/c1-24-7-5-6-15(24)13-10-14(22-21-13)19(25)23-20-11-12-8-16(26-2)18(28-4)17(9-12)27-3/h5-11H,1-4H3,(H,21,22)(H,23,25)/b20-11-
InChIKeyCLRPSHFQFOANBE-JAIQZWGSSA-N
XLogP2.20
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-(1-methylpyrrol-2-yl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5445406
3-(1-methylpyrrol-2-yl)-N-[(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128434
N-[(E)-(3-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 5345858
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 135765594
3-(2-methoxynaphthalen-1-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6900037
3-(1-methylpyrrol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 5345439
[4-[(E)-[[3-(3,4-dimethylphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
CID 6891417
N-[(Z)-1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 135892511
3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135625974
ethane;N-[(E)-(4-hydroxy-3-methoxy-5-methylphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 142259070
N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135647068
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 6869478

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrol-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1-methylpyrrol-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 5445405) is 3-(1-methylpyrrol-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1-methylpyrrol-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1-methylpyrrol-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is COc1cc(/C=N\NC(=O)c2cc(-c3cccn3C)n[nH]2)cc(OC)c1OC.
What is the InChIKey of 3-(1-methylpyrrol-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is CLRPSHFQFOANBE-JAIQZWGSSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-24-7-5-6-15(24)13-10-14(22-21-13)19(25)23-20-11-12-8-16(26-2)18(28-4)17(9-12)27-3/h5-11H,1-4H3,(H,21,22)(H,23,25)/b20-11-.
What are the key properties of 3-(1-methylpyrrol-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(1-methylpyrrol-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 383.41 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrol-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 5445405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).