4-(3-fluoropropoxycarbonylamino)-5-methyl-1H-pyrazole-3-carboxylic acid

C9H12FN3O4 — CID 136562108

IUPAC4-(3-fluoropropoxycarbonylamino)-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1NC(=O)OCCCF
InChIInChI=1S/C9H12FN3O4/c1-5-6(7(8(14)15)13-12-5)11-9(16)17-4-2-3-10/h2-4H2,1H3,(H,11,16)(H,12,13)(H,14,15)
InChIKeyWRAVJAFLMFYYSV-UHFFFAOYSA-N
MW245.21 g/mol
LogP1.32
Rot. Bonds5

About 4-(3-fluoropropoxycarbonylamino)-5-methyl-1H-pyrazole-3-carboxylic acid

4-(3-fluoropropoxycarbonylamino)-5-methyl-1H-pyrazole-3-carboxylic acid (PubChem CID 136562108) has the molecular formula C9H12FN3O4 and a molecular weight of 245.21 g/mol. Its IUPAC name is 4-(3-fluoropropoxycarbonylamino)-5-methyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluoropropoxycarbonylamino)-5-methyl-1H-pyrazole-3-carboxylic acid
PubChem CID136562108
Molecular FormulaC9H12FN3O4
Molecular Weight245.21 g/mol
Exact Mass245.08
IUPAC Name4-(3-fluoropropoxycarbonylamino)-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1NC(=O)OCCCF
InChIInChI=1S/C9H12FN3O4/c1-5-6(7(8(14)15)13-12-5)11-9(16)17-4-2-3-10/h2-4H2,1H3,(H,11,16)(H,12,13)(H,14,15)
InChIKeyWRAVJAFLMFYYSV-UHFFFAOYSA-N
XLogP1.32
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoropropoxycarbonylamino)-5-methyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-(3-fluoropropoxycarbonylamino)-5-methyl-1H-pyrazole-3-carboxylic acid (CID 136562108) is 4-(3-fluoropropoxycarbonylamino)-5-methyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(3-fluoropropoxycarbonylamino)-5-methyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-(3-fluoropropoxycarbonylamino)-5-methyl-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1NC(=O)OCCCF.
What is the InChIKey of 4-(3-fluoropropoxycarbonylamino)-5-methyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is WRAVJAFLMFYYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O4/c1-5-6(7(8(14)15)13-12-5)11-9(16)17-4-2-3-10/h2-4H2,1H3,(H,11,16)(H,12,13)(H,14,15).
What are the key properties of 4-(3-fluoropropoxycarbonylamino)-5-methyl-1H-pyrazole-3-carboxylic acid?
4-(3-fluoropropoxycarbonylamino)-5-methyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 245.21 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoropropoxycarbonylamino)-5-methyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 136562108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).