N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide

C19H25N7O — CID 120566661

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)cnn1C(C)(C)C
InChIInChI=1S/C19H25N7O/c1-5-15-14(11-21-26(15)19(2,3)4)18(27)22-13-8-6-12(7-9-13)17-23-16(10-20)24-25-17/h6-9,11H,5,10,20H2,1-4H3,(H,22,27)(H,23,24,25)
InChIKeyYVEJVOCELLIEHU-UHFFFAOYSA-N
MW367.46 g/mol
LogP2.70
Rot. Bonds5

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide (PubChem CID 120566661) has the molecular formula C19H25N7O and a molecular weight of 367.46 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide
PubChem CID120566661
Molecular FormulaC19H25N7O
Molecular Weight367.46 g/mol
Exact Mass367.21
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)cnn1C(C)(C)C
InChIInChI=1S/C19H25N7O/c1-5-15-14(11-21-26(15)19(2,3)4)18(27)22-13-8-6-12(7-9-13)17-23-16(10-20)24-25-17/h6-9,11H,5,10,20H2,1-4H3,(H,22,27)(H,23,24,25)
InChIKeyYVEJVOCELLIEHU-UHFFFAOYSA-N
XLogP2.70
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 52.70
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]-1-tert-butyl-5-ethylpyrazole-4-carboxamide;hydrochloride
CID 120566660
2-[[2-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]acetyl]amino]acetic acid
CID 119224325
3-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541354
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
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride
CID 120566238
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methylimidazo[1,2-a]pyridine-7-carboxamide
CID 167913202
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 120566438
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2-ethoxyethoxy)acetamide
CID 120567029
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2-ethyl-1,3-thiazol-4-yl)acetamide
CID 120566989
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide
CID 120605053
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-[butyl(methyl)amino]benzamide
CID 120566475

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide (CID 120566661) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide is CCc1c(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)cnn1C(C)(C)C.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide?
The InChIKey is YVEJVOCELLIEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O/c1-5-15-14(11-21-26(15)19(2,3)4)18(27)22-13-8-6-12(7-9-13)17-23-16(10-20)24-25-17/h6-9,11H,5,10,20H2,1-4H3,(H,22,27)(H,23,24,25).
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide has a molecular weight of 367.46 g/mol, XLogP of 2.70, 5 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]-1-tert-butyl-5-ethylpyrazole-4-carboxamide is sourced from PubChem (CID 120566661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).