ethyl 4-[(2-propoxybenzoyl)amino]-3-pyridin-3-yl-1H-pyrazole-5-carboxylate

C21H22N4O4 — CID 18329750

IUPACethyl 4-[(2-propoxybenzoyl)amino]-3-pyridin-3-yl-1H-pyrazole-5-carboxylate
SMILESCCCOc1ccccc1C(=O)Nc1c(-c2cccnc2)n[nH]c1C(=O)OCC
InChIInChI=1S/C21H22N4O4/c1-3-12-29-16-10-6-5-9-15(16)20(26)23-18-17(14-8-7-11-22-13-14)24-25-19(18)21(27)28-4-2/h5-11,13H,3-4,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyCXVNZEVPKFTGNQ-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.69
Rot. Bonds8

About ethyl 4-[(2-propoxybenzoyl)amino]-3-pyridin-3-yl-1H-pyrazole-5-carboxylate

ethyl 4-[(2-propoxybenzoyl)amino]-3-pyridin-3-yl-1H-pyrazole-5-carboxylate (PubChem CID 18329750) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 4-[(2-propoxybenzoyl)amino]-3-pyridin-3-yl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-propoxybenzoyl)amino]-3-pyridin-3-yl-1H-pyrazole-5-carboxylate
PubChem CID18329750
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Nameethyl 4-[(2-propoxybenzoyl)amino]-3-pyridin-3-yl-1H-pyrazole-5-carboxylate
SMILESCCCOc1ccccc1C(=O)Nc1c(-c2cccnc2)n[nH]c1C(=O)OCC
InChIInChI=1S/C21H22N4O4/c1-3-12-29-16-10-6-5-9-15(16)20(26)23-18-17(14-8-7-11-22-13-14)24-25-19(18)21(27)28-4-2/h5-11,13H,3-4,12H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyCXVNZEVPKFTGNQ-UHFFFAOYSA-N
XLogP3.69
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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1-(2-propoxyphenyl)-2-pyridin-3-ylethanone
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ethyl 4-butoxy-3-phenyl-1H-pyrazole-5-carboxylate
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2-propoxy-N'-(2-propoxybenzoyl)benzohydrazide
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4-chloro-N-(2-propoxyphenyl)pyridine-3-carboxamide
CID 81226778
ethyl 2-[(2-methoxybenzoyl)amino]pyridine-3-carboxylate
CID 110443915
ethane;ethyl 4-methyl-3-phenyl-1H-pyrazole-5-carboxylate
CID 171093697
3-fluoro-N-(2-propoxyphenyl)pyridine-4-carboxamide
CID 115645463
1-(2-propoxyphenyl)-3-pyridin-3-ylpropan-1-one
CID 105128590
N-[4-(4-chlorophenyl)-1,2,5-oxadiazol-3-yl]-2-propoxybenzamide
CID 7677392
4-[(2-ethoxybenzoyl)amino]-5-propyl-1H-pyrazole-3-carboxamide
CID 22726996

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-propoxybenzoyl)amino]-3-pyridin-3-yl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[(2-propoxybenzoyl)amino]-3-pyridin-3-yl-1H-pyrazole-5-carboxylate (CID 18329750) is ethyl 4-[(2-propoxybenzoyl)amino]-3-pyridin-3-yl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(2-propoxybenzoyl)amino]-3-pyridin-3-yl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(2-propoxybenzoyl)amino]-3-pyridin-3-yl-1H-pyrazole-5-carboxylate is CCCOc1ccccc1C(=O)Nc1c(-c2cccnc2)n[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 4-[(2-propoxybenzoyl)amino]-3-pyridin-3-yl-1H-pyrazole-5-carboxylate?
The InChIKey is CXVNZEVPKFTGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-3-12-29-16-10-6-5-9-15(16)20(26)23-18-17(14-8-7-11-22-13-14)24-25-19(18)21(27)28-4-2/h5-11,13H,3-4,12H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of ethyl 4-[(2-propoxybenzoyl)amino]-3-pyridin-3-yl-1H-pyrazole-5-carboxylate?
ethyl 4-[(2-propoxybenzoyl)amino]-3-pyridin-3-yl-1H-pyrazole-5-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-propoxybenzoyl)amino]-3-pyridin-3-yl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 18329750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).