N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-5-methyl-1H-pyrazole-4-carboxamide

C14H23N5O2 — CID 77042450

IUPACN-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)NC1(C(N)=NO)CCCCCCC1
InChIInChI=1S/C14H23N5O2/c1-10-11(9-16-18-10)12(20)17-14(13(15)19-21)7-5-3-2-4-6-8-14/h9,21H,2-8H2,1H3,(H2,15,19)(H,16,18)(H,17,20)
InChIKeyAXVYPJGXFBKFSE-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.68
Rot. Bonds3

About N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-5-methyl-1H-pyrazole-4-carboxamide

N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-5-methyl-1H-pyrazole-4-carboxamide (PubChem CID 77042450) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-5-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-5-methyl-1H-pyrazole-4-carboxamide
PubChem CID77042450
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC NameN-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-5-methyl-1H-pyrazole-4-carboxamide
SMILESCc1[nH]ncc1C(=O)NC1(C(N)=NO)CCCCCCC1
InChIInChI=1S/C14H23N5O2/c1-10-11(9-16-18-10)12(20)17-14(13(15)19-21)7-5-3-2-4-6-8-14/h9,21H,2-8H2,1H3,(H2,15,19)(H,16,18)(H,17,20)
InChIKeyAXVYPJGXFBKFSE-UHFFFAOYSA-N
XLogP1.68
TPSA116.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-5-methyl-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-5-methyl-1H-pyrazole-4-carboxamide (CID 77042450) is N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-5-methyl-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-5-methyl-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-5-methyl-1H-pyrazole-4-carboxamide is Cc1[nH]ncc1C(=O)NC1(C(N)=NO)CCCCCCC1.
What is the InChIKey of N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-5-methyl-1H-pyrazole-4-carboxamide?
The InChIKey is AXVYPJGXFBKFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-10-11(9-16-18-10)12(20)17-14(13(15)19-21)7-5-3-2-4-6-8-14/h9,21H,2-8H2,1H3,(H2,15,19)(H,16,18)(H,17,20).
What are the key properties of N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-5-methyl-1H-pyrazole-4-carboxamide?
N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-5-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 293.37 g/mol, XLogP of 1.68, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(N'-hydroxycarbamimidoyl)cyclooctyl]-5-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 77042450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).