2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide

C21H23ClN4O2 — CID 19507003

IUPAC2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccnn2COc2ccccc2Cl)cc1
InChIInChI=1S/C21H23ClN4O2/c1-3-25(4-2)17-11-9-16(10-12-17)24-21(27)19-13-14-23-26(19)15-28-20-8-6-5-7-18(20)22/h5-14H,3-4,15H2,1-2H3,(H,24,27)
InChIKeyVMPMVRHFHKHLQI-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.67
Rot. Bonds8

About 2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide

2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide (PubChem CID 19507003) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide
PubChem CID19507003
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC Name2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccnn2COc2ccccc2Cl)cc1
InChIInChI=1S/C21H23ClN4O2/c1-3-25(4-2)17-11-9-16(10-12-17)24-21(27)19-13-14-23-26(19)15-28-20-8-6-5-7-18(20)22/h5-14H,3-4,15H2,1-2H3,(H,24,27)
InChIKeyVMPMVRHFHKHLQI-UHFFFAOYSA-N
XLogP4.67
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chlorophenoxy)methyl]-N-(4-ethoxyphenyl)pyrazole-3-carboxamide
CID 19507055
2-[(2-chlorophenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19507277
2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19507080
2-[(2-chlorophenoxy)methyl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide
CID 19507070
N-(5-bromo-2-pyridinyl)-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19507012
2-[(2-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19507182
2-[(2-chlorophenoxy)methyl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide
CID 19507133
2-[(2-chlorophenoxy)methyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]pyrazole-3-carboxamide
CID 19507015
2-[(2-chlorophenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide
CID 19507079
2-[(2-chlorophenoxy)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19478731
2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide
CID 19507024
2-[(2-chlorophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]pyrazole-3-carboxamide
CID 19507288

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide (CID 19507003) is 2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide is CCN(CC)c1ccc(NC(=O)c2ccnn2COc2ccccc2Cl)cc1.
What is the InChIKey of 2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide?
The InChIKey is VMPMVRHFHKHLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-3-25(4-2)17-11-9-16(10-12-17)24-21(27)19-13-14-23-26(19)15-28-20-8-6-5-7-18(20)22/h5-14H,3-4,15H2,1-2H3,(H,24,27).
What are the key properties of 2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide?
2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide has a molecular weight of 398.89 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19507003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).