N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide

C17H20N6O2 — CID 111458491

IUPACN-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide
SMILESCc1cccc(-n2cc(C(=O)NCC(C)(O)c3cnn(C)c3)nn2)c1
InChIInChI=1S/C17H20N6O2/c1-12-5-4-6-14(7-12)23-10-15(20-21-23)16(24)18-11-17(2,25)13-8-19-22(3)9-13/h4-10,25H,11H2,1-3H3,(H,18,24)
InChIKeyNTWKTPWZLCGKAE-UHFFFAOYSA-N
MW340.39 g/mol
LogP0.95
Rot. Bonds5

About N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide

N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide (PubChem CID 111458491) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide
PubChem CID111458491
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC NameN-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide
SMILESCc1cccc(-n2cc(C(=O)NCC(C)(O)c3cnn(C)c3)nn2)c1
InChIInChI=1S/C17H20N6O2/c1-12-5-4-6-14(7-12)23-10-15(20-21-23)16(24)18-11-17(2,25)13-8-19-22(3)9-13/h4-10,25H,11H2,1-3H3,(H,18,24)
InChIKeyNTWKTPWZLCGKAE-UHFFFAOYSA-N
XLogP0.95
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,3-dimethylbenzamide
CID 111458743
3,4-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458799
N-[2-(ethylamino)ethyl]-1-(3-methylphenyl)triazole-4-carboxamide;hydrochloride
CID 119506900
N-[2-(methylamino)propyl]-1-(3-methylphenyl)triazole-4-carboxamide;hydrochloride
CID 120831934
4-bromo-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458599
N-[3-(4-hydroxypiperidin-1-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide
CID 111429573
3-(2,4-dimethylphenyl)-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]prop-2-enamide
CID 111720102
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 111458804
N-(2-hydroxy-2-phenylpropyl)-1-methylpyrazole-4-carboxamide
CID 111335084
N-(2,3-dihydroxy-2-methylpropyl)-1-phenyltriazole-4-carboxamide
CID 66169267
1-(3-methylphenyl)-N-[(4-piperidin-1-yloxan-4-yl)methyl]triazole-4-carboxamide
CID 136524946
1-(4-methylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide
CID 86830436

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide?
The IUPAC name of N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide (CID 111458491) is N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide?
The canonical SMILES for N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide is Cc1cccc(-n2cc(C(=O)NCC(C)(O)c3cnn(C)c3)nn2)c1.
What is the InChIKey of N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide?
The InChIKey is NTWKTPWZLCGKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-12-5-4-6-14(7-12)23-10-15(20-21-23)16(24)18-11-17(2,25)13-8-19-22(3)9-13/h4-10,25H,11H2,1-3H3,(H,18,24).
What are the key properties of N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide?
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide has a molecular weight of 340.39 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-1-(3-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 111458491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).