N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide

C29H28N4O4 — CID 42741095

IUPACN-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-n2nc(-c3ccccc3)cc2NC(=O)CN(C(=O)c2ccc3c(c2)OCO3)C(C)C)cc1
InChIInChI=1S/C29H28N4O4/c1-19(2)32(29(35)22-11-14-25-26(15-22)37-18-36-25)17-28(34)30-27-16-24(21-7-5-4-6-8-21)31-33(27)23-12-9-20(3)10-13-23/h4-16,19H,17-18H2,1-3H3,(H,30,34)
InChIKeyPNZOIYGHZMMJOV-UHFFFAOYSA-N
MW496.57 g/mol
LogP5.07
Rot. Bonds7

About N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide

N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide (PubChem CID 42741095) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
PubChem CID42741095
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC NameN-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
SMILESCc1ccc(-n2nc(-c3ccccc3)cc2NC(=O)CN(C(=O)c2ccc3c(c2)OCO3)C(C)C)cc1
InChIInChI=1S/C29H28N4O4/c1-19(2)32(29(35)22-11-14-25-26(15-22)37-18-36-25)17-28(34)30-27-16-24(21-7-5-4-6-8-21)31-33(27)23-12-9-20(3)10-13-23/h4-16,19H,17-18H2,1-3H3,(H,30,34)
InChIKeyPNZOIYGHZMMJOV-UHFFFAOYSA-N
XLogP5.07
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 4669802
4-tert-butyl-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 5007757
3,5-dichloro-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3489413
N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylthiophene-2-carboxamide
CID 1060886
N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylbutanamide
CID 3966020
N-[2-[[1-(2,4-dimethylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 42732982
2-(4-methoxyphenyl)-N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylacetamide
CID 42741085
4-tert-butyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 3899691
N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methyl-3-nitro-N-propan-2-ylbenzamide
CID 1060910
N-[2-[[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-3,5-dimethoxy-N-propan-2-ylbenzamide
CID 1052090
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methylpropyl)-4-phenylbenzamide
CID 42732118
N-ethyl-N-[2-[[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-4-methylbenzamide
CID 1062173

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide (CID 42741095) is N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide is Cc1ccc(-n2nc(-c3ccccc3)cc2NC(=O)CN(C(=O)c2ccc3c(c2)OCO3)C(C)C)cc1.
What is the InChIKey of N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?
The InChIKey is PNZOIYGHZMMJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-19(2)32(29(35)22-11-14-25-26(15-22)37-18-36-25)17-28(34)30-27-16-24(21-7-5-4-6-8-21)31-33(27)23-12-9-20(3)10-13-23/h4-16,19H,17-18H2,1-3H3,(H,30,34).
What are the key properties of N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide?
N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42741095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).