N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide

C20H27N7O — CID 120566565

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1
InChIInChI=1S/C20H27N7O/c1-12(2)11-27-14(4)17(13(3)26-27)9-19(28)22-16-7-5-15(6-8-16)20-23-18(10-21)24-25-20/h5-8,12H,9-11,21H2,1-4H3,(H,22,28)(H,23,24,25)
InChIKeyOOSMFEZBPWIHCD-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.58
Rot. Bonds7

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide (PubChem CID 120566565) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
PubChem CID120566565
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1
InChIInChI=1S/C20H27N7O/c1-12(2)11-27-14(4)17(13(3)26-27)9-19(28)22-16-7-5-15(6-8-16)20-23-18(10-21)24-25-20/h5-8,12H,9-11,21H2,1-4H3,(H,22,28)(H,23,24,25)
InChIKeyOOSMFEZBPWIHCD-UHFFFAOYSA-N
XLogP2.58
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[4-(2-methylpropyl)phenyl]acetamide;hydrochloride
CID 120567060
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1H-indazol-5-yl)acetamide
CID 134050845
methyl 4-[[2-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]oxyacetyl]amino]benzoate
CID 27935319
N-(3-acetylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 9078844
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 37121216
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride
CID 120566238
5-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]-2-methylbenzoic acid
CID 119255166
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 120567008
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2-ethyl-1,3-thiazol-4-yl)acetamide
CID 120566989
N-(4-cyclopentylsulfanylphenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide
CID 46598351
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,3,3-trifluoropropanamide
CID 120566433
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide
CID 120566401

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide (CID 120566565) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide is Cc1nn(CC(C)C)c(C)c1CC(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide?
The InChIKey is OOSMFEZBPWIHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O/c1-12(2)11-27-14(4)17(13(3)26-27)9-19(28)22-16-7-5-15(6-8-16)20-23-18(10-21)24-25-20/h5-8,12H,9-11,21H2,1-4H3,(H,22,28)(H,23,24,25).
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide has a molecular weight of 381.48 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 120566565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).