tert-butyl-[3-[[4-(1,3-dianilino-1,3-dioxopropan-2-yl)benzoyl]amino]-1-phenylpyrazol-4-yl]carbamic acid

C36H34N6O5 — CID 67279473

IUPACtert-butyl-[3-[[4-(1,3-dianilino-1,3-dioxopropan-2-yl)benzoyl]amino]-1-phenylpyrazol-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cn(-c2ccccc2)nc1NC(=O)c1ccc(C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C36H34N6O5/c1-36(2,3)42(35(46)47)29-23-41(28-17-11-6-12-18-28)40-31(29)39-32(43)25-21-19-24(20-22-25)30(33(44)37-26-13-7-4-8-14-26)34(45)38-27-15-9-5-10-16-27/h4-23,30H,1-3H3,(H,37,44)(H,38,45)(H,46,47)(H,39,40,43)
InChIKeyZZLNQHCQWVVOJS-UHFFFAOYSA-N
MW630.71 g/mol
LogP6.77
Rot. Bonds9

About tert-butyl-[3-[[4-(1,3-dianilino-1,3-dioxopropan-2-yl)benzoyl]amino]-1-phenylpyrazol-4-yl]carbamic acid

tert-butyl-[3-[[4-(1,3-dianilino-1,3-dioxopropan-2-yl)benzoyl]amino]-1-phenylpyrazol-4-yl]carbamic acid (PubChem CID 67279473) has the molecular formula C36H34N6O5 and a molecular weight of 630.71 g/mol. Its IUPAC name is tert-butyl-[3-[[4-(1,3-dianilino-1,3-dioxopropan-2-yl)benzoyl]amino]-1-phenylpyrazol-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-[[4-(1,3-dianilino-1,3-dioxopropan-2-yl)benzoyl]amino]-1-phenylpyrazol-4-yl]carbamic acid
PubChem CID67279473
Molecular FormulaC36H34N6O5
Molecular Weight630.71 g/mol
Exact Mass630.26
IUPAC Nametert-butyl-[3-[[4-(1,3-dianilino-1,3-dioxopropan-2-yl)benzoyl]amino]-1-phenylpyrazol-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cn(-c2ccccc2)nc1NC(=O)c1ccc(C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C36H34N6O5/c1-36(2,3)42(35(46)47)29-23-41(28-17-11-6-12-18-28)40-31(29)39-32(43)25-21-19-24(20-22-25)30(33(44)37-26-13-7-4-8-14-26)34(45)38-27-15-9-5-10-16-27/h4-23,30H,1-3H3,(H,37,44)(H,38,45)(H,46,47)(H,39,40,43)
InChIKeyZZLNQHCQWVVOJS-UHFFFAOYSA-N
XLogP6.77
TPSA145.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 56.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl-[3-[[4-(1,3-dianilino-1,3-dioxopropan-2-yl)benzoyl]amino]-1-phenylpyrazol-4-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(4-acetamidobenzoyl)amino]-1-phenylpyrazol-4-yl]carbamic acid
CID 69052738
4-(aminomethyl)-N-(4-amino-1-phenylpyrazol-3-yl)benzamide
CID 16738872
4-[1-amino-2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-N-(4-amino-1-phenylpyrazol-3-yl)benzamide
CID 24753674
4-(2,2-dimethylpropanoyl)-N-phenylbenzamide
CID 18949256
N-(4-amino-1-phenylpyrazol-3-yl)-4-[(pyridin-4-ylamino)methyl]benzamide
CID 16739102
4-[(carbamoylamino)methyl]-N-(4-methyl-1-phenylpyrazol-3-yl)benzamide
CID 56803343
2-hydroxy-N-(4-methyl-1-phenylpyrazol-3-yl)-2-phenylacetamide
CID 111464580
N-(4-amino-1-phenylpyrazol-3-yl)-4-diethoxyphosphorylbenzamide
CID 25012332
tert-butyl N-[4-[(1-phenylpyrazol-3-yl)carbamoyl]phenyl]carbamate
CID 55547621
N-(4-tert-butylphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 7914296
2-[4-[(4-amino-1-phenylpyrazol-3-yl)carbamoyl]phenyl]-2-(1,3-benzoxazol-2-yl)propanoic acid
CID 67406523
3-methylsulfanyl-N,1-diphenylpyrazole-4-carboxamide
CID 2822576

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[[4-(1,3-dianilino-1,3-dioxopropan-2-yl)benzoyl]amino]-1-phenylpyrazol-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[3-[[4-(1,3-dianilino-1,3-dioxopropan-2-yl)benzoyl]amino]-1-phenylpyrazol-4-yl]carbamic acid (CID 67279473) is tert-butyl-[3-[[4-(1,3-dianilino-1,3-dioxopropan-2-yl)benzoyl]amino]-1-phenylpyrazol-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-[[4-(1,3-dianilino-1,3-dioxopropan-2-yl)benzoyl]amino]-1-phenylpyrazol-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[3-[[4-(1,3-dianilino-1,3-dioxopropan-2-yl)benzoyl]amino]-1-phenylpyrazol-4-yl]carbamic acid is CC(C)(C)N(C(=O)O)c1cn(-c2ccccc2)nc1NC(=O)c1ccc(C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of tert-butyl-[3-[[4-(1,3-dianilino-1,3-dioxopropan-2-yl)benzoyl]amino]-1-phenylpyrazol-4-yl]carbamic acid?
The InChIKey is ZZLNQHCQWVVOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O5/c1-36(2,3)42(35(46)47)29-23-41(28-17-11-6-12-18-28)40-31(29)39-32(43)25-21-19-24(20-22-25)30(33(44)37-26-13-7-4-8-14-26)34(45)38-27-15-9-5-10-16-27/h4-23,30H,1-3H3,(H,37,44)(H,38,45)(H,46,47)(H,39,40,43).
What are the key properties of tert-butyl-[3-[[4-(1,3-dianilino-1,3-dioxopropan-2-yl)benzoyl]amino]-1-phenylpyrazol-4-yl]carbamic acid?
tert-butyl-[3-[[4-(1,3-dianilino-1,3-dioxopropan-2-yl)benzoyl]amino]-1-phenylpyrazol-4-yl]carbamic acid has a molecular weight of 630.71 g/mol, XLogP of 6.77, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[[4-(1,3-dianilino-1,3-dioxopropan-2-yl)benzoyl]amino]-1-phenylpyrazol-4-yl]carbamic acid is sourced from PubChem (CID 67279473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).