4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethyl-N-propanoylpyrazole-5-carboxamide

C22H30ClN3O4 — CID 18947079

IUPAC4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethyl-N-propanoylpyrazole-5-carboxamide
SMILESCCOCCc1ccc(OCCN(C(=O)CC)C(=O)c2c(Cl)c(C)nn2C)c(C)c1
InChIInChI=1S/C22H30ClN3O4/c1-6-19(27)26(22(28)21-20(23)16(4)24-25(21)5)11-13-30-18-9-8-17(14-15(18)3)10-12-29-7-2/h8-9,14H,6-7,10-13H2,1-5H3
InChIKeyXMZWZQLZWDRPTG-UHFFFAOYSA-N
MW435.95 g/mol
LogP3.73
Rot. Bonds10

About 4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethyl-N-propanoylpyrazole-5-carboxamide

4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethyl-N-propanoylpyrazole-5-carboxamide (PubChem CID 18947079) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethyl-N-propanoylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethyl-N-propanoylpyrazole-5-carboxamide
PubChem CID18947079
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Name4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethyl-N-propanoylpyrazole-5-carboxamide
SMILESCCOCCc1ccc(OCCN(C(=O)CC)C(=O)c2c(Cl)c(C)nn2C)c(C)c1
InChIInChI=1S/C22H30ClN3O4/c1-6-19(27)26(22(28)21-20(23)16(4)24-25(21)5)11-13-30-18-9-8-17(14-15(18)3)10-12-29-7-2/h8-9,14H,6-7,10-13H2,1-5H3
InChIKeyXMZWZQLZWDRPTG-UHFFFAOYSA-N
XLogP3.73
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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5-tert-butyl-N-(2,3-dihydro-1-benzouran-5-ylmethyl)-2-methylpyrazole-3-carboxamide
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N-methyl-N-[2-(2-methylphenoxy)ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
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4-chloro-3-ethyl-N-[2-hydroxy-1-(4-pentoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide
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4-chloro-N-[2-chloro-1-(4-pentoxyphenyl)ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 56965078
N-[2-(2-ethylphenoxy)ethyl]-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide
CID 50959714
N-[(4-butoxyphenyl)methyl]-4-chloro-3-ethyl-1-methylpyrazole-5-carboxamide
CID 14460868
4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethylpyrazole-5-carboxamide
CID 14995821
N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-2,5-dimethylpyrazole-3-carboxamide
CID 14995840
4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 14995847

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethyl-N-propanoylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethyl-N-propanoylpyrazole-5-carboxamide (CID 18947079) is 4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethyl-N-propanoylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethyl-N-propanoylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethyl-N-propanoylpyrazole-5-carboxamide is CCOCCc1ccc(OCCN(C(=O)CC)C(=O)c2c(Cl)c(C)nn2C)c(C)c1.
What is the InChIKey of 4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethyl-N-propanoylpyrazole-5-carboxamide?
The InChIKey is XMZWZQLZWDRPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4/c1-6-19(27)26(22(28)21-20(23)16(4)24-25(21)5)11-13-30-18-9-8-17(14-15(18)3)10-12-29-7-2/h8-9,14H,6-7,10-13H2,1-5H3.
What are the key properties of 4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethyl-N-propanoylpyrazole-5-carboxamide?
4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethyl-N-propanoylpyrazole-5-carboxamide has a molecular weight of 435.95 g/mol, XLogP of 3.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1,3-dimethyl-N-propanoylpyrazole-5-carboxamide is sourced from PubChem (CID 18947079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).