ethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate

C16H21N3O4 — CID 168596552

IUPACethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NCC(O)CO)cc2)c1C
InChIInChI=1S/C16H21N3O4/c1-3-23-16(22)15-9-18-19(11(15)2)13-6-4-12(5-7-13)17-8-14(21)10-20/h4-7,9,14,17,20-21H,3,8,10H2,1-2H3
InChIKeyPFUZQILLSFMPAC-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.12
Rot. Bonds7

About ethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 168596552) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID168596552
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nameethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NCC(O)CO)cc2)c1C
InChIInChI=1S/C16H21N3O4/c1-3-23-16(22)15-9-18-19(11(15)2)13-6-4-12(5-7-13)17-8-14(21)10-20/h4-7,9,14,17,20-21H,3,8,10H2,1-2H3
InChIKeyPFUZQILLSFMPAC-UHFFFAOYSA-N
XLogP1.12
TPSA96.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 71849193
ethyl 1-[4-[[[2-(4-methoxyanilino)acetyl]amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 55652008
ethyl 1-[4-(2-hydroxyethylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 78867948
ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
CID 22267610
ethyl 1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 168559674
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
ethyl 5-methyl-1-[4-(pentan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46403241
ethyl 5-methyl-1-[4-[[4-(phenylcarbamoylamino)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylate
CID 55683117
ethyl 5-methyl-1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]pyrazole-4-carboxylate
CID 43072028
ethyl 1-[4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 168564663
ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 55651692

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate (CID 168596552) is ethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NCC(O)CO)cc2)c1C.
What is the InChIKey of ethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is PFUZQILLSFMPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-3-23-16(22)15-9-18-19(11(15)2)13-6-4-12(5-7-13)17-8-14(21)10-20/h4-7,9,14,17,20-21H,3,8,10H2,1-2H3.
What are the key properties of ethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(2,3-dihydroxypropylamino)phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 168596552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).