ethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate

C16H19ClN4O5 — CID 170885327

IUPACethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(OC)c(Cn2cc(Cl)c([N+](=O)[O-])n2)c1
InChIInChI=1S/C16H19ClN4O5/c1-3-26-16(22)13(18)7-10-4-5-14(25-2)11(6-10)8-20-9-12(17)15(19-20)21(23)24/h4-6,9,13H,3,7-8,18H2,1-2H3
InChIKeyVWECISNXFZZVGK-UHFFFAOYSA-N
MW382.80 g/mol
LogP1.93
Rot. Bonds8

About ethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate

ethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate (PubChem CID 170885327) has the molecular formula C16H19ClN4O5 and a molecular weight of 382.80 g/mol. Its IUPAC name is ethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate
PubChem CID170885327
Molecular FormulaC16H19ClN4O5
Molecular Weight382.80 g/mol
Exact Mass382.10
IUPAC Nameethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(OC)c(Cn2cc(Cl)c([N+](=O)[O-])n2)c1
InChIInChI=1S/C16H19ClN4O5/c1-3-26-16(22)13(18)7-10-4-5-14(25-2)11(6-10)8-20-9-12(17)15(19-20)21(23)24/h4-6,9,13H,3,7-8,18H2,1-2H3
InChIKeyVWECISNXFZZVGK-UHFFFAOYSA-N
XLogP1.93
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]thiourea
CID 168534904
ethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate
CID 165351321
ethyl 2-amino-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]propanoate
CID 170885623
4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
ethyl 4-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoyl]piperazine-1-carboxylate
CID 19584109
5-[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169403799
2,4-diamino-6-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]pyrimidine-5-carbonitrile
CID 169397019
[[4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-3-methoxyphenyl]methylideneamino]urea
CID 168533100
1-[5-[(4-chloro-3-nitropyrazol-1-yl)methyl]furan-2-yl]propan-2-amine
CID 170865082
dimethyl 3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388302
ethyl 2-amino-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]propanoate
CID 170885406

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate (CID 170885327) is ethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate is CCOC(=O)C(N)Cc1ccc(OC)c(Cn2cc(Cl)c([N+](=O)[O-])n2)c1.
What is the InChIKey of ethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate?
The InChIKey is VWECISNXFZZVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O5/c1-3-26-16(22)13(18)7-10-4-5-14(25-2)11(6-10)8-20-9-12(17)15(19-20)21(23)24/h4-6,9,13H,3,7-8,18H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate?
ethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate has a molecular weight of 382.80 g/mol, XLogP of 1.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate is sourced from PubChem (CID 170885327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).