N-(2-acetamidoethyl)-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

C16H19ClN4O4 — CID 56747146

IUPACN-(2-acetamidoethyl)-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(OCc2cc(C(=O)NCCNC(C)=O)n[nH]2)c(Cl)c1
InChIInChI=1S/C16H19ClN4O4/c1-10(22)18-5-6-19-16(23)14-7-11(20-21-14)9-25-15-4-3-12(24-2)8-13(15)17/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)
InChIKeyPAGFMWMSRBRJPS-UHFFFAOYSA-N
MW366.81 g/mol
LogP1.52
Rot. Bonds8

About N-(2-acetamidoethyl)-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

N-(2-acetamidoethyl)-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide (PubChem CID 56747146) has the molecular formula C16H19ClN4O4 and a molecular weight of 366.81 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
PubChem CID56747146
Molecular FormulaC16H19ClN4O4
Molecular Weight366.81 g/mol
Exact Mass366.11
IUPAC NameN-(2-acetamidoethyl)-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
SMILESCOc1ccc(OCc2cc(C(=O)NCCNC(C)=O)n[nH]2)c(Cl)c1
InChIInChI=1S/C16H19ClN4O4/c1-10(22)18-5-6-19-16(23)14-7-11(20-21-14)9-25-15-4-3-12(24-2)8-13(15)17/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)
InChIKeyPAGFMWMSRBRJPS-UHFFFAOYSA-N
XLogP1.52
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[2-(triazol-1-yl)ethyl]-1H-pyrazole-3-carboxamide
CID 56760280
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(2S)-4-hydroxybutan-2-yl]-1H-pyrazole-3-carboxamide
CID 95394193
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(1,3-dihydroxypropan-2-yl)-1H-pyrazole-3-carboxamide
CID 56872792
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
CID 56754413
N-[(2R)-butan-2-yl]-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 42197499
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(3R)-2-oxopyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
CID 95199427
[5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazol-3-yl]-thiomorpholin-4-ylmethanone
CID 25285402
N-(3-hydroxypropyl)-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 56760151
5-[(2-methoxyphenoxy)methyl]-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide
CID 56759334
5-[(3-methoxyphenoxy)methyl]-N-[2-(methylamino)-2-oxoethyl]-1H-pyrazole-3-carboxamide
CID 56756097
5-[(2-chloro-4-methoxyphenoxy)methyl]-N-(2-methylpropyl)-1,2-oxazole-3-carboxamide
CID 56751364
N-(2-hydroxypropyl)-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide
CID 56749610

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(2-acetamidoethyl)-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide (CID 56747146) is N-(2-acetamidoethyl)-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-acetamidoethyl)-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(2-acetamidoethyl)-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide is COc1ccc(OCc2cc(C(=O)NCCNC(C)=O)n[nH]2)c(Cl)c1.
What is the InChIKey of N-(2-acetamidoethyl)-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is PAGFMWMSRBRJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O4/c1-10(22)18-5-6-19-16(23)14-7-11(20-21-14)9-25-15-4-3-12(24-2)8-13(15)17/h3-4,7-8H,5-6,9H2,1-2H3,(H,18,22)(H,19,23)(H,20,21).
What are the key properties of N-(2-acetamidoethyl)-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide?
N-(2-acetamidoethyl)-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 366.81 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-5-[(2-chloro-4-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56747146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).