N-[3-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]-4-methylbenzamide

C27H34N4O2 — CID 52702467

IUPACN-[3-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(CNC(=O)CCc3c(C)nn(CC(C)C)c3C)c2)cc1
InChIInChI=1S/C27H34N4O2/c1-18(2)17-31-21(5)25(20(4)30-31)13-14-26(32)28-16-22-7-6-8-24(15-22)29-27(33)23-11-9-19(3)10-12-23/h6-12,15,18H,13-14,16-17H2,1-5H3,(H,28,32)(H,29,33)
InChIKeyAOCAGEBYKULMGV-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.97
Rot. Bonds9

About N-[3-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]-4-methylbenzamide

N-[3-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]-4-methylbenzamide (PubChem CID 52702467) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-[3-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]-4-methylbenzamide
PubChem CID52702467
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-[3-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(CNC(=O)CCc3c(C)nn(CC(C)C)c3C)c2)cc1
InChIInChI=1S/C27H34N4O2/c1-18(2)17-31-21(5)25(20(4)30-31)13-14-26(32)28-16-22-7-6-8-24(15-22)29-27(33)23-11-9-19(3)10-12-23/h6-12,15,18H,13-14,16-17H2,1-5H3,(H,28,32)(H,29,33)
InChIKeyAOCAGEBYKULMGV-UHFFFAOYSA-N
XLogP4.97
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[3-(3-morpholin-4-ylpropanoylamino)phenyl]methyl]propanamide
CID 55887219
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(3-ethylphenyl)propanamide
CID 8530903
3-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]benzamide
CID 51237592
methyl N-[4-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]carbamate
CID 55732390
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]propanamide
CID 37055107
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 39978444
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]propanamide
CID 55747151
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]propanamide
CID 56507565
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(ethoxymethyl)phenyl]methyl]propanamide
CID 37358059
ethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate
CID 51121587
5-chloro-3-methyl-N-[[3-[(4-methylbenzoyl)amino]phenyl]methyl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 60535824
N'-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-4-fluorobenzohydrazide
CID 46664095

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]-4-methylbenzamide (CID 52702467) is N-[3-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(CNC(=O)CCc3c(C)nn(CC(C)C)c3C)c2)cc1.
What is the InChIKey of N-[3-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]-4-methylbenzamide?
The InChIKey is AOCAGEBYKULMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-18(2)17-31-21(5)25(20(4)30-31)13-14-26(32)28-16-22-7-6-8-24(15-22)29-27(33)23-11-9-19(3)10-12-23/h6-12,15,18H,13-14,16-17H2,1-5H3,(H,28,32)(H,29,33).
What are the key properties of N-[3-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]-4-methylbenzamide?
N-[3-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]-4-methylbenzamide has a molecular weight of 446.60 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]methyl]phenyl]-4-methylbenzamide is sourced from PubChem (CID 52702467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).