3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(1,2-dimethylbenzimidazol-5-yl)methyl]pyrazole-4-carboxamide

C22H23ClN6O2 — CID 121364659

IUPAC3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(1,2-dimethylbenzimidazol-5-yl)methyl]pyrazole-4-carboxamide
SMILESCc1nc2cc(Cn3cc(C(=O)NCCOc4cccc(Cl)c4)c(N)n3)ccc2n1C
InChIInChI=1S/C22H23ClN6O2/c1-14-26-19-10-15(6-7-20(19)28(14)2)12-29-13-18(21(24)27-29)22(30)25-8-9-31-17-5-3-4-16(23)11-17/h3-7,10-11,13H,8-9,12H2,1-2H3,(H2,24,27)(H,25,30)
InChIKeyVDZWAOLYAZSWEL-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.17
Rot. Bonds7

About 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(1,2-dimethylbenzimidazol-5-yl)methyl]pyrazole-4-carboxamide

3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(1,2-dimethylbenzimidazol-5-yl)methyl]pyrazole-4-carboxamide (PubChem CID 121364659) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(1,2-dimethylbenzimidazol-5-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(1,2-dimethylbenzimidazol-5-yl)methyl]pyrazole-4-carboxamide
PubChem CID121364659
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC Name3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(1,2-dimethylbenzimidazol-5-yl)methyl]pyrazole-4-carboxamide
SMILESCc1nc2cc(Cn3cc(C(=O)NCCOc4cccc(Cl)c4)c(N)n3)ccc2n1C
InChIInChI=1S/C22H23ClN6O2/c1-14-26-19-10-15(6-7-20(19)28(14)2)12-29-13-18(21(24)27-29)22(30)25-8-9-31-17-5-3-4-16(23)11-17/h3-7,10-11,13H,8-9,12H2,1-2H3,(H2,24,27)(H,25,30)
InChIKeyVDZWAOLYAZSWEL-UHFFFAOYSA-N
XLogP3.17
TPSA99.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(5-chloro-2-propan-2-yloxyphenyl)-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70496662
N-[5-(5-chloro-2-methoxyphenyl)-1-(2-hydroxyethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 70497069
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methoxyethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118522640
2-[1-[(3-chlorophenyl)methyl]indazol-3-yl]oxy-N-(3-imidazol-1-ylpropyl)-2-methylpropanamide
CID 134808502
N-[(7-chloroimidazo[1,5-a]pyridin-1-yl)methyl]-1-[[6-cyclopropyl-8-(2-methoxyethoxy)imidazo[1,2-a]pyridin-2-yl]methyl]pyrazole-4-carboxamide
CID 139488406
US10781181, Example 50
CID 121364617
US10781181, Example 49
CID 121364648
US10781181, Example 87
CID 121364671
US10065963, Example 134
CID 129098091
US20240025884, Example 82
CID 170672773
N-(4-chloro-2-methoxy-5-methylphenyl)-1-(4-methylphenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide
CID 16022136
3-(4-chlorophenyl)-7-methyl-N-(2-phenoxyethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 57384290

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(1,2-dimethylbenzimidazol-5-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(1,2-dimethylbenzimidazol-5-yl)methyl]pyrazole-4-carboxamide (CID 121364659) is 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(1,2-dimethylbenzimidazol-5-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(1,2-dimethylbenzimidazol-5-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(1,2-dimethylbenzimidazol-5-yl)methyl]pyrazole-4-carboxamide is Cc1nc2cc(Cn3cc(C(=O)NCCOc4cccc(Cl)c4)c(N)n3)ccc2n1C.
What is the InChIKey of 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(1,2-dimethylbenzimidazol-5-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is VDZWAOLYAZSWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2/c1-14-26-19-10-15(6-7-20(19)28(14)2)12-29-13-18(21(24)27-29)22(30)25-8-9-31-17-5-3-4-16(23)11-17/h3-7,10-11,13H,8-9,12H2,1-2H3,(H2,24,27)(H,25,30).
What are the key properties of 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(1,2-dimethylbenzimidazol-5-yl)methyl]pyrazole-4-carboxamide?
3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(1,2-dimethylbenzimidazol-5-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 438.92 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3-chlorophenoxy)ethyl]-1-[(1,2-dimethylbenzimidazol-5-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121364659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).