N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-oxochromene-3-carboxamide

C21H17N3O3 — CID 1225604

IUPACN-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-oxochromene-3-carboxamide
SMILESCc1ccccc1Cn1cc(NC(=O)c2cc3ccccc3oc2=O)cn1
InChIInChI=1S/C21H17N3O3/c1-14-6-2-3-8-16(14)12-24-13-17(11-22-24)23-20(25)18-10-15-7-4-5-9-19(15)27-21(18)26/h2-11,13H,12H2,1H3,(H,23,25)
InChIKeyMSGNCVCHOLHMRP-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.60
Rot. Bonds4

About N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-oxochromene-3-carboxamide

N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-oxochromene-3-carboxamide (PubChem CID 1225604) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-oxochromene-3-carboxamide
PubChem CID1225604
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC NameN-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-oxochromene-3-carboxamide
SMILESCc1ccccc1Cn1cc(NC(=O)c2cc3ccccc3oc2=O)cn1
InChIInChI=1S/C21H17N3O3/c1-14-6-2-3-8-16(14)12-24-13-17(11-22-24)23-20(25)18-10-15-7-4-5-9-19(15)27-21(18)26/h2-11,13H,12H2,1H3,(H,23,25)
InChIKeyMSGNCVCHOLHMRP-UHFFFAOYSA-N
XLogP3.60
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-2H-chromene-3-carboxamide
CID 753177
(E)-N-[2-(dimethylamino)ethyl]-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2475487
N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]-2-phenoxyacetamide
CID 1224540
2-ethoxy-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 1224532
N-((1-(3-fluorobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6d)
CID 126842567
N-((1-(4-fluorobenzyl)-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6e)
CID 126842568
N-((1-benzyl-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2Hchromene-3-carboxamide (6a)
CID 126842564
N-((1-(2-methylbenzyl)-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6b)
CID 126842565
N-((1-(4-methylbenzyl)-1H-1,2,3-triazol-5-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6c)
CID 126842566
8-Methoxy-N-((1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl)methyl)-2-oxo-2H-chromene-3-carboxamide (6l)
CID 126842575
N-(1-ethylpyrazol-4-yl)-9H-xanthene-9-carboxamide
CID 40066580
N-(1-pyrazol-1-ylpropan-2-yl)-2H-chromene-3-carboxamide
CID 45818974

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-oxochromene-3-carboxamide (CID 1225604) is N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-oxochromene-3-carboxamide is Cc1ccccc1Cn1cc(NC(=O)c2cc3ccccc3oc2=O)cn1.
What is the InChIKey of N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-oxochromene-3-carboxamide?
The InChIKey is MSGNCVCHOLHMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-14-6-2-3-8-16(14)12-24-13-17(11-22-24)23-20(25)18-10-15-7-4-5-9-19(15)27-21(18)26/h2-11,13H,12H2,1H3,(H,23,25).
What are the key properties of N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-oxochromene-3-carboxamide?
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-oxochromene-3-carboxamide has a molecular weight of 359.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 1225604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).