N-[2-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide

C26H35N5O2 — CID 166185092

IUPACN-[2-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCN(CC(=O)NCC(C)(C)c1ccc(C(C)(C)C)cc1)C(=O)c1cnn(C)c1-n1cccc1
InChIInChI=1S/C26H35N5O2/c1-25(2,3)19-10-12-20(13-11-19)26(4,5)18-27-22(32)17-29(6)24(33)21-16-28-30(7)23(21)31-14-8-9-15-31/h8-16H,17-18H2,1-7H3,(H,27,32)
InChIKeyBVZMNMWOKXEHPP-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.67
Rot. Bonds7

About N-[2-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide

N-[2-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 166185092) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[2-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID166185092
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC NameN-[2-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCN(CC(=O)NCC(C)(C)c1ccc(C(C)(C)C)cc1)C(=O)c1cnn(C)c1-n1cccc1
InChIInChI=1S/C26H35N5O2/c1-25(2,3)19-10-12-20(13-11-19)26(4,5)18-27-22(32)17-29(6)24(33)21-16-28-30(7)23(21)31-14-8-9-15-31/h8-16H,17-18H2,1-7H3,(H,27,32)
InChIKeyBVZMNMWOKXEHPP-UHFFFAOYSA-N
XLogP3.67
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-[2-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 166185092) is N-[2-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[2-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[2-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide is CN(CC(=O)NCC(C)(C)c1ccc(C(C)(C)C)cc1)C(=O)c1cnn(C)c1-n1cccc1.
What is the InChIKey of N-[2-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is BVZMNMWOKXEHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-25(2,3)19-10-12-20(13-11-19)26(4,5)18-27-22(32)17-29(6)24(33)21-16-28-30(7)23(21)31-14-8-9-15-31/h8-16H,17-18H2,1-7H3,(H,27,32).
What are the key properties of N-[2-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-[2-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-tert-butylphenyl)-2-methylpropyl]amino]-2-oxoethyl]-N,1-dimethyl-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 166185092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).