ethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate

C14H16ClN3O3 — CID 23655881

IUPACethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccc(Cl)cc2)c1N
InChIInChI=1S/C14H16ClN3O3/c1-2-21-14(20)11-7-17-18(13(11)16)8-12(19)9-3-5-10(15)6-4-9/h3-7,12,19H,2,8,16H2,1H3
InChIKeyVBCZFWVYXJUURZ-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.03
Rot. Bonds5

About ethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate

ethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate (PubChem CID 23655881) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is ethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate
PubChem CID23655881
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Nameethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccc(Cl)cc2)c1N
InChIInChI=1S/C14H16ClN3O3/c1-2-21-14(20)11-7-17-18(13(11)16)8-12(19)9-3-5-10(15)6-4-9/h3-7,12,19H,2,8,16H2,1H3
InChIKeyVBCZFWVYXJUURZ-UHFFFAOYSA-N
XLogP2.03
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 778101
ethane;ethyl 5-amino-1-[(4-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 144730846
ethyl 5-amino-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 43145818
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
2-(4-chloro-5-methylpyrazol-1-yl)-1-(4-chlorophenyl)ethanol
CID 109411991
ethyl 1-[(4-chlorophenyl)methyl]-5-propylpyrazole-4-carboxylate
CID 63278765
ethyl 5-amino-1-(3-methoxypropyl)pyrazole-4-carboxylate
CID 67020934
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl 5-[(4-fluorobenzoyl)amino]-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
CID 164510641
ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate
CID 130300143
ethyl 4-[2-(4-chlorophenyl)-2-hydroxyethyl]piperazine-1-carboxylate
CID 11066955
ethyl 1-(4-chlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235067

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate (CID 23655881) is ethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(O)c2ccc(Cl)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate?
The InChIKey is VBCZFWVYXJUURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-2-21-14(20)11-7-17-18(13(11)16)8-12(19)9-3-5-10(15)6-4-9/h3-7,12,19H,2,8,16H2,1H3.
What are the key properties of ethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate has a molecular weight of 309.75 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[2-(4-chlorophenyl)-2-hydroxyethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 23655881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).