[N-carboxy-N'-(1-methylpyrazol-4-yl)carbamimidoyl]carbamic acid

C7H9N5O4 — CID 136607409

IUPAC[N-carboxy-N'-(1-methylpyrazol-4-yl)carbamimidoyl]carbamic acid
SMILESCn1cc(N=C(NC(=O)O)NC(=O)O)cn1
InChIInChI=1S/C7H9N5O4/c1-12-3-4(2-8-12)9-5(10-6(13)14)11-7(15)16/h2-3H,1H3,(H,13,14)(H,15,16)(H2,9,10,11)
InChIKeyBLGIRPHJANYQGC-UHFFFAOYSA-N
MW227.18 g/mol
LogP-0.06
Rot. Bonds1

About [N-carboxy-N'-(1-methylpyrazol-4-yl)carbamimidoyl]carbamic acid

[N-carboxy-N'-(1-methylpyrazol-4-yl)carbamimidoyl]carbamic acid (PubChem CID 136607409) has the molecular formula C7H9N5O4 and a molecular weight of 227.18 g/mol. Its IUPAC name is [N-carboxy-N'-(1-methylpyrazol-4-yl)carbamimidoyl]carbamic acid.

Molecular Properties

Compound Name[N-carboxy-N'-(1-methylpyrazol-4-yl)carbamimidoyl]carbamic acid
PubChem CID136607409
Molecular FormulaC7H9N5O4
Molecular Weight227.18 g/mol
Exact Mass227.07
IUPAC Name[N-carboxy-N'-(1-methylpyrazol-4-yl)carbamimidoyl]carbamic acid
SMILESCn1cc(N=C(NC(=O)O)NC(=O)O)cn1
InChIInChI=1S/C7H9N5O4/c1-12-3-4(2-8-12)9-5(10-6(13)14)11-7(15)16/h2-3H,1H3,(H,13,14)(H,15,16)(H2,9,10,11)
InChIKeyBLGIRPHJANYQGC-UHFFFAOYSA-N
XLogP-0.06
TPSA128.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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[5-methyl-6-(1-methylpyrazol-4-yl)-2-phenyl-3-pyridinyl]carbamic acid
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1-methylpyrazole-4-carboxylate
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1-methyl-4-(4-phenylphenyl)pyrazole
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4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
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CID 39826399

Frequently Asked Questions

What is the IUPAC name of [N-carboxy-N'-(1-methylpyrazol-4-yl)carbamimidoyl]carbamic acid?
The IUPAC name of [N-carboxy-N'-(1-methylpyrazol-4-yl)carbamimidoyl]carbamic acid (CID 136607409) is [N-carboxy-N'-(1-methylpyrazol-4-yl)carbamimidoyl]carbamic acid.
What is the SMILES notation for [N-carboxy-N'-(1-methylpyrazol-4-yl)carbamimidoyl]carbamic acid?
The canonical SMILES for [N-carboxy-N'-(1-methylpyrazol-4-yl)carbamimidoyl]carbamic acid is Cn1cc(N=C(NC(=O)O)NC(=O)O)cn1.
What is the InChIKey of [N-carboxy-N'-(1-methylpyrazol-4-yl)carbamimidoyl]carbamic acid?
The InChIKey is BLGIRPHJANYQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N5O4/c1-12-3-4(2-8-12)9-5(10-6(13)14)11-7(15)16/h2-3H,1H3,(H,13,14)(H,15,16)(H2,9,10,11).
What are the key properties of [N-carboxy-N'-(1-methylpyrazol-4-yl)carbamimidoyl]carbamic acid?
[N-carboxy-N'-(1-methylpyrazol-4-yl)carbamimidoyl]carbamic acid has a molecular weight of 227.18 g/mol, XLogP of -0.06, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N-carboxy-N'-(1-methylpyrazol-4-yl)carbamimidoyl]carbamic acid is sourced from PubChem (CID 136607409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).