1-(4-aminocyclohexyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]triazole-4-carboxamide;formic acid

C21H27N7O3 — CID 154911676

IUPAC1-(4-aminocyclohexyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]triazole-4-carboxamide;formic acid
SMILESNC1CCC(n2cc(C(=O)NCCc3cnn(-c4ccccc4)c3)nn2)CC1.O=CO
InChIInChI=1S/C20H25N7O.CH2O2/c21-16-6-8-18(9-7-16)27-14-19(24-25-27)20(28)22-11-10-15-12-23-26(13-15)17-4-2-1-3-5-17;2-1-3/h1-5,12-14,16,18H,6-11,21H2,(H,22,28);1H,(H,2,3)
InChIKeyLWOOIVWAXUAUIR-UHFFFAOYSA-N
MW425.49 g/mol
LogP1.58
Rot. Bonds6

About 1-(4-aminocyclohexyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]triazole-4-carboxamide;formic acid

1-(4-aminocyclohexyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]triazole-4-carboxamide;formic acid (PubChem CID 154911676) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1-(4-aminocyclohexyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]triazole-4-carboxamide;formic acid.

Molecular Properties

Compound Name1-(4-aminocyclohexyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]triazole-4-carboxamide;formic acid
PubChem CID154911676
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name1-(4-aminocyclohexyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]triazole-4-carboxamide;formic acid
SMILESNC1CCC(n2cc(C(=O)NCCc3cnn(-c4ccccc4)c3)nn2)CC1.O=CO
InChIInChI=1S/C20H25N7O.CH2O2/c21-16-6-8-18(9-7-16)27-14-19(24-25-27)20(28)22-11-10-15-12-23-26(13-15)17-4-2-1-3-5-17;2-1-3/h1-5,12-14,16,18H,6-11,21H2,(H,22,28);1H,(H,2,3)
InChIKeyLWOOIVWAXUAUIR-UHFFFAOYSA-N
XLogP1.58
TPSA140.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzene-1,4-dicarboxamide
CID 134000714
N-[2-(1-phenylpyrazol-4-yl)ethyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 25460286
1-(4-aminocyclohexyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]triazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 154894907
1-(4-aminocyclohexyl)-N-[2-[methyl(methylsulfonyl)amino]ethyl]triazole-4-carboxamide
CID 70706077
N-[2-oxo-2-[2-(1-phenylpyrazol-4-yl)ethylamino]ethyl]benzamide
CID 134000509
1-(4-aminocyclohexyl)-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]triazole-4-carboxamide
CID 70742026
6-chloro-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 16613764
3-methoxy-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 134000530
N-[2-(1-phenylpyrazol-4-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 16613811
1-(4-aminocyclohexyl)-N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]triazole-4-carboxamide
CID 70777138
2,3-difluoro-N-[2-(1-phenylpyrazol-4-yl)ethyl]benzamide
CID 146122367
3-amino-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 131935956

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminocyclohexyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]triazole-4-carboxamide;formic acid?
The IUPAC name of 1-(4-aminocyclohexyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]triazole-4-carboxamide;formic acid (CID 154911676) is 1-(4-aminocyclohexyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]triazole-4-carboxamide;formic acid.
What is the SMILES notation for 1-(4-aminocyclohexyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]triazole-4-carboxamide;formic acid?
The canonical SMILES for 1-(4-aminocyclohexyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]triazole-4-carboxamide;formic acid is NC1CCC(n2cc(C(=O)NCCc3cnn(-c4ccccc4)c3)nn2)CC1.O=CO.
What is the InChIKey of 1-(4-aminocyclohexyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]triazole-4-carboxamide;formic acid?
The InChIKey is LWOOIVWAXUAUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O.CH2O2/c21-16-6-8-18(9-7-16)27-14-19(24-25-27)20(28)22-11-10-15-12-23-26(13-15)17-4-2-1-3-5-17;2-1-3/h1-5,12-14,16,18H,6-11,21H2,(H,22,28);1H,(H,2,3).
What are the key properties of 1-(4-aminocyclohexyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]triazole-4-carboxamide;formic acid?
1-(4-aminocyclohexyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]triazole-4-carboxamide;formic acid has a molecular weight of 425.49 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminocyclohexyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]triazole-4-carboxamide;formic acid is sourced from PubChem (CID 154911676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).