4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide

C27H34N4O2 — CID 55371596

IUPAC4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)C(C)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H34N4O2/c1-18-24(20(3)31(29-18)23-11-9-8-10-12-23)17-30(7)26(33)19(2)28-25(32)21-13-15-22(16-14-21)27(4,5)6/h8-16,19H,17H2,1-7H3,(H,28,32)
InChIKeyVPMDYRBUUVGVKM-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.56
Rot. Bonds6

About 4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide

4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 55371596) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide
PubChem CID55371596
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)C(C)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H34N4O2/c1-18-24(20(3)31(29-18)23-11-9-8-10-12-23)17-30(7)26(33)19(2)28-25(32)21-13-15-22(16-14-21)27(4,5)6/h8-16,19H,17H2,1-7H3,(H,28,32)
InChIKeyVPMDYRBUUVGVKM-UHFFFAOYSA-N
XLogP4.56
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55363872
2-chloro-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55363738
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-[1-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 78889726
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,3,3-trimethylbutanamide
CID 78799265
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methyl-3-(5-methylhexan-2-yl)urea
CID 78833744
(2R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]propanoic acid
CID 97065604
2-(2-chlorophenoxy)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methylpropanamide
CID 55582760
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-2-oxoethyl]-2-phenylacetamide
CID 9140605
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N,6-dimethylpyridine-3-carboxamide
CID 51331839
3-acetamido-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-3-phenylpropanamide
CID 55363766
3-benzyl-1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1-methylurea
CID 27533724
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide
CID 51187625

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide (CID 55371596) is 4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)C(C)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide?
The InChIKey is VPMDYRBUUVGVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-18-24(20(3)31(29-18)23-11-9-8-10-12-23)17-30(7)26(33)19(2)28-25(32)21-13-15-22(16-14-21)27(4,5)6/h8-16,19H,17H2,1-7H3,(H,28,32).
What are the key properties of 4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide?
4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 446.60 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-methylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 55371596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).