(3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate

C14H16N4O3 — CID 61315652

IUPAC(3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate
SMILESCC(COC(=O)c1ccn(-c2ccc(N)cc2)n1)C(N)=O
InChIInChI=1S/C14H16N4O3/c1-9(13(16)19)8-21-14(20)12-6-7-18(17-12)11-4-2-10(15)3-5-11/h2-7,9H,8,15H2,1H3,(H2,16,19)
InChIKeyPRSKKDNOTODNJV-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.73
Rot. Bonds5

About (3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate

(3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate (PubChem CID 61315652) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is (3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name(3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate
PubChem CID61315652
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name(3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate
SMILESCC(COC(=O)c1ccn(-c2ccc(N)cc2)n1)C(N)=O
InChIInChI=1S/C14H16N4O3/c1-9(13(16)19)8-21-14(20)12-6-7-18(17-12)11-4-2-10(15)3-5-11/h2-7,9H,8,15H2,1H3,(H2,16,19)
InChIKeyPRSKKDNOTODNJV-UHFFFAOYSA-N
XLogP0.73
TPSA113.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methoxymethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 65365026
(1-amino-1-oxobutan-2-yl) 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 62899699
ethyl 1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 154455563
1-(4-aminophenyl)pyrazole-3-carboxamide
CID 25247604
[2-(ethylamino)-2-oxoethyl] 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 61314891
1-(4-aminophenyl)-N-(3-methylbutyl)pyrazole-3-carboxamide
CID 43475362
thiophen-2-ylmethyl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 61315274
1-(4-aminophenyl)-N-(2-methylbutyl)pyrazole-3-carboxamide
CID 62700733
1-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)pyrazole-3-carboxamide
CID 104827235
1-(4-aminophenyl)-N-(3-methylpentan-3-yl)pyrazole-3-carboxamide
CID 106327787
oxetan-3-yl 1-(4-aminophenyl)pyrazole-3-carboxylate
CID 115669822
N-(2-amino-2-oxoethyl)-1-(4-aminophenyl)-N-ethylpyrazole-3-carboxamide
CID 103100909

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate?
The IUPAC name of (3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate (CID 61315652) is (3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for (3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate?
The canonical SMILES for (3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate is CC(COC(=O)c1ccn(-c2ccc(N)cc2)n1)C(N)=O.
What is the InChIKey of (3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate?
The InChIKey is PRSKKDNOTODNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9(13(16)19)8-21-14(20)12-6-7-18(17-12)11-4-2-10(15)3-5-11/h2-7,9H,8,15H2,1H3,(H2,16,19).
What are the key properties of (3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate?
(3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methyl-3-oxopropyl) 1-(4-aminophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 61315652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).