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

C19H26ClN7O — CID 120566660

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide;hydrochloride
SMILESCCc1c(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)cnn1C(C)(C)C.Cl
InChIInChI=1S/C19H25N7O.ClH/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);1H
InChIKeyIZOUKPQFBZWQHS-UHFFFAOYSA-N
MW403.92 g/mol
LogP3.12
Rot. Bonds5

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

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide;hydrochloride (PubChem CID 120566660) has the molecular formula C19H26ClN7O and a molecular weight of 403.92 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;hydrochloride.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide;hydrochloride
PubChem CID120566660
Molecular FormulaC19H26ClN7O
Molecular Weight403.92 g/mol
Exact Mass403.19
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide;hydrochloride
SMILESCCc1c(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)cnn1C(C)(C)C.Cl
InChIInChI=1S/C19H25N7O.ClH/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);1H
InChIKeyIZOUKPQFBZWQHS-UHFFFAOYSA-N
XLogP3.12
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 53.12
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
CID 120566661
2-[[2-[4-[(1-tert-butyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]acetyl]amino]acetic acid
CID 119224325
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]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 120566438
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride
CID 120566104
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride
CID 120566330
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]-3-(1-methylpyrazol-4-yl)propanamide;dihydrochloride
CID 120566722
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-butoxyacetamide;hydrochloride
CID 120566810
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-methylimidazo[1,2-a]pyridine-7-carboxamide
CID 167913202

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;hydrochloride?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide;hydrochloride (CID 120566660) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide;hydrochloride.
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;hydrochloride?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide;hydrochloride is CCc1c(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)cnn1C(C)(C)C.Cl.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide;hydrochloride?
The InChIKey is IZOUKPQFBZWQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O.ClH/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);1H.
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;hydrochloride?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide;hydrochloride has a molecular weight of 403.92 g/mol, XLogP of 3.12, 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;hydrochloride is sourced from PubChem (CID 120566660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).