N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxamide

C12H19N7O — CID 118784094

IUPACN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxamide
SMILESCc1nn(C(C)C)c(C)c1C(=O)NCc1nc(N)n[nH]1
InChIInChI=1S/C12H19N7O/c1-6(2)19-8(4)10(7(3)18-19)11(20)14-5-9-15-12(13)17-16-9/h6H,5H2,1-4H3,(H,14,20)(H3,13,15,16,17)
InChIKeyXPOPNTWVKRZXTR-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.71
Rot. Bonds4

About N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxamide

N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxamide (PubChem CID 118784094) has the molecular formula C12H19N7O and a molecular weight of 277.33 g/mol. Its IUPAC name is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxamide
PubChem CID118784094
Molecular FormulaC12H19N7O
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC NameN-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxamide
SMILESCc1nn(C(C)C)c(C)c1C(=O)NCc1nc(N)n[nH]1
InChIInChI=1S/C12H19N7O/c1-6(2)19-8(4)10(7(3)18-19)11(20)14-5-9-15-12(13)17-16-9/h6H,5H2,1-4H3,(H,14,20)(H3,13,15,16,17)
InChIKeyXPOPNTWVKRZXTR-UHFFFAOYSA-N
XLogP0.71
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxamide (CID 118784094) is N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxamide is Cc1nn(C(C)C)c(C)c1C(=O)NCc1nc(N)n[nH]1.
What is the InChIKey of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is XPOPNTWVKRZXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O/c1-6(2)19-8(4)10(7(3)18-19)11(20)14-5-9-15-12(13)17-16-9/h6H,5H2,1-4H3,(H,14,20)(H3,13,15,16,17).
What are the key properties of N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxamide?
N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 277.33 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-1H-1,2,4-triazol-5-yl)methyl]-3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 118784094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).