N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1-methylpyrazole-5-carboxamide

C20H26ClN3O4 — CID 18947077

IUPACN-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1-methylpyrazole-5-carboxamide
SMILESCCOCCc1ccc(OCCN(C(C)=O)C(=O)c2c(Cl)cnn2C)c(C)c1
InChIInChI=1S/C20H26ClN3O4/c1-5-27-10-8-16-6-7-18(14(2)12-16)28-11-9-24(15(3)25)20(26)19-17(21)13-22-23(19)4/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyDMDIDKVESGRMIP-UHFFFAOYSA-N
MW407.90 g/mol
LogP3.03
Rot. Bonds9

About N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1-methylpyrazole-5-carboxamide

N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 18947077) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1-methylpyrazole-5-carboxamide
PubChem CID18947077
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC NameN-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1-methylpyrazole-5-carboxamide
SMILESCCOCCc1ccc(OCCN(C(C)=O)C(=O)c2c(Cl)cnn2C)c(C)c1
InChIInChI=1S/C20H26ClN3O4/c1-5-27-10-8-16-6-7-18(14(2)12-16)28-11-9-24(15(3)25)20(26)19-17(21)13-22-23(19)4/h6-7,12-13H,5,8-11H2,1-4H3
InChIKeyDMDIDKVESGRMIP-UHFFFAOYSA-N
XLogP3.03
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1-methylpyrazole-5-carboxamide (CID 18947077) is N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1-methylpyrazole-5-carboxamide is CCOCCc1ccc(OCCN(C(C)=O)C(=O)c2c(Cl)cnn2C)c(C)c1.
What is the InChIKey of N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is DMDIDKVESGRMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O4/c1-5-27-10-8-16-6-7-18(14(2)12-16)28-11-9-24(15(3)25)20(26)19-17(21)13-22-23(19)4/h6-7,12-13H,5,8-11H2,1-4H3.
What are the key properties of N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1-methylpyrazole-5-carboxamide?
N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 407.90 g/mol, XLogP of 3.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 18947077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).