N-[3-(benzotriazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-carboxamide

C16H20N6O — CID 70752560

IUPACN-[3-(benzotriazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)n1cc(C(=O)NCCCn2nnc3ccccc32)cn1
InChIInChI=1S/C16H20N6O/c1-12(2)22-11-13(10-18-22)16(23)17-8-5-9-21-15-7-4-3-6-14(15)19-20-21/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,17,23)
InChIKeyLIEVWJKYOPSXGC-UHFFFAOYSA-N
MW312.38 g/mol
LogP2.03
Rot. Bonds6

About N-[3-(benzotriazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-carboxamide

N-[3-(benzotriazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-carboxamide (PubChem CID 70752560) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is N-[3-(benzotriazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(benzotriazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-carboxamide
PubChem CID70752560
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC NameN-[3-(benzotriazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-carboxamide
SMILESCC(C)n1cc(C(=O)NCCCn2nnc3ccccc32)cn1
InChIInChI=1S/C16H20N6O/c1-12(2)22-11-13(10-18-22)16(23)17-8-5-9-21-15-7-4-3-6-14(15)19-20-21/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,17,23)
InChIKeyLIEVWJKYOPSXGC-UHFFFAOYSA-N
XLogP2.03
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 70761740
N-[3-(benzotriazol-1-yl)propyl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 74232653
N-[3-(benzotriazol-1-yl)propyl]pyrazolo[1,5-a]pyridine-7-carboxamide
CID 56914464
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
silver 1-octylbenzotriazole
CID 19818350
1-[3-(benzotriazol-1-yl)propyl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 72920930
4-(benzotriazol-1-ylmethyl)-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 17469934
2-[4-(3-pyrazol-1-ylpropylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19504757
3-(benzotriazol-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 62563385
N-[3-(benzotriazol-1-yl)propyl]pyrazolidine-3-carboxamide
CID 74546278
1-tridecylbenzotriazole
CID 21059042
acetic acid;1-octylbenzotriazole
CID 175150004

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-carboxamide (CID 70752560) is N-[3-(benzotriazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(benzotriazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-(benzotriazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-carboxamide is CC(C)n1cc(C(=O)NCCCn2nnc3ccccc32)cn1.
What is the InChIKey of N-[3-(benzotriazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is LIEVWJKYOPSXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-12(2)22-11-13(10-18-22)16(23)17-8-5-9-21-15-7-4-3-6-14(15)19-20-21/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,17,23).
What are the key properties of N-[3-(benzotriazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-carboxamide?
N-[3-(benzotriazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 312.38 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzotriazol-1-yl)propyl]-1-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 70752560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).