N-(2-aminophenyl)-4-[(5-tert-butyl-2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide

C22H25N5O3 — CID 67105958

IUPACN-(2-aminophenyl)-4-[(5-tert-butyl-2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1C(=O)Nc1cn[nH]c1C(=O)Nc1ccccc1N
InChIInChI=1S/C22H25N5O3/c1-22(2,3)13-9-10-18(30-4)14(11-13)20(28)26-17-12-24-27-19(17)21(29)25-16-8-6-5-7-15(16)23/h5-12H,23H2,1-4H3,(H,24,27)(H,25,29)(H,26,28)
InChIKeyZZSPVYIKOPOOAT-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.80
Rot. Bonds5

About N-(2-aminophenyl)-4-[(5-tert-butyl-2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide

N-(2-aminophenyl)-4-[(5-tert-butyl-2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide (PubChem CID 67105958) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[(5-tert-butyl-2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[(5-tert-butyl-2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide
PubChem CID67105958
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC NameN-(2-aminophenyl)-4-[(5-tert-butyl-2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(C(C)(C)C)cc1C(=O)Nc1cn[nH]c1C(=O)Nc1ccccc1N
InChIInChI=1S/C22H25N5O3/c1-22(2,3)13-9-10-18(30-4)14(11-13)20(28)26-17-12-24-27-19(17)21(29)25-16-8-6-5-7-15(16)23/h5-12H,23H2,1-4H3,(H,24,27)(H,25,29)(H,26,28)
InChIKeyZZSPVYIKOPOOAT-UHFFFAOYSA-N
XLogP3.80
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-tert-butyl-2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 67107529
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-[(2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 162656980
N-(5-tert-butyl-2-methoxyphenyl)-2-fluorobenzamide
CID 2086520
N-(5-acetamido-2-methoxyphenyl)-4-amino-1H-pyrazole-5-carboxamide
CID 63101953
N-[[4-(hydroxycarbamoyl)phenyl]methyl]-4-[(2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide
CID 162647906
N-[2-amino-4-(trifluoromethyl)phenyl]-2-methoxybenzamide
CID 16775181
N-(2-aminophenyl)-3-tert-butylbenzamide
CID 156733569
4-amino-N-(2-tert-butylphenyl)-5-chloro-2-methoxybenzamide
CID 119399937
N-isoquinolin-4-yl-2-methoxy-5-(trifluoromethyl)benzamide
CID 166085769
N-(5-tert-butyl-2-methoxyphenyl)-3-hydroxynaphthalene-2-carboxamide
CID 20604815
4-amino-N-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 63105944
5-amino-N-(4-ethyl-1H-pyrazol-5-yl)-2-methoxybenzamide
CID 104616600

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[(5-tert-butyl-2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(2-aminophenyl)-4-[(5-tert-butyl-2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide (CID 67105958) is N-(2-aminophenyl)-4-[(5-tert-butyl-2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[(5-tert-butyl-2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-4-[(5-tert-butyl-2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide is COc1ccc(C(C)(C)C)cc1C(=O)Nc1cn[nH]c1C(=O)Nc1ccccc1N.
What is the InChIKey of N-(2-aminophenyl)-4-[(5-tert-butyl-2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide?
The InChIKey is ZZSPVYIKOPOOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-22(2,3)13-9-10-18(30-4)14(11-13)20(28)26-17-12-24-27-19(17)21(29)25-16-8-6-5-7-15(16)23/h5-12H,23H2,1-4H3,(H,24,27)(H,25,29)(H,26,28).
What are the key properties of N-(2-aminophenyl)-4-[(5-tert-butyl-2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide?
N-(2-aminophenyl)-4-[(5-tert-butyl-2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[(5-tert-butyl-2-methoxybenzoyl)amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 67105958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).