1H-pyrazol-4-ylcarbamic acid

C4H5N3O2 — CID 66846920

IUPAC1H-pyrazol-4-ylcarbamic acid
SMILESO=C(O)Nc1cn[nH]c1
InChIInChI=1S/C4H5N3O2/c8-4(9)7-3-1-5-6-2-3/h1-2,7H,(H,5,6)(H,8,9)
InChIKeyZIQAVMIKEIMTPT-UHFFFAOYSA-N
MW127.10 g/mol
LogP0.50
Rot. Bonds1

About 1H-pyrazol-4-ylcarbamic acid

1H-pyrazol-4-ylcarbamic acid (PubChem CID 66846920) has the molecular formula C4H5N3O2 and a molecular weight of 127.10 g/mol. Its IUPAC name is 1H-pyrazol-4-ylcarbamic acid.

Molecular Properties

Compound Name1H-pyrazol-4-ylcarbamic acid
PubChem CID66846920
Molecular FormulaC4H5N3O2
Molecular Weight127.10 g/mol
Exact Mass127.04
IUPAC Name1H-pyrazol-4-ylcarbamic acid
SMILESO=C(O)Nc1cn[nH]c1
InChIInChI=1S/C4H5N3O2/c8-4(9)7-3-1-5-6-2-3/h1-2,7H,(H,5,6)(H,8,9)
InChIKeyZIQAVMIKEIMTPT-UHFFFAOYSA-N
XLogP0.50
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.10
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrazol-4-ylcarbamic acid?
The IUPAC name of 1H-pyrazol-4-ylcarbamic acid (CID 66846920) is 1H-pyrazol-4-ylcarbamic acid.
What is the SMILES notation for 1H-pyrazol-4-ylcarbamic acid?
The canonical SMILES for 1H-pyrazol-4-ylcarbamic acid is O=C(O)Nc1cn[nH]c1.
What is the InChIKey of 1H-pyrazol-4-ylcarbamic acid?
The InChIKey is ZIQAVMIKEIMTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3O2/c8-4(9)7-3-1-5-6-2-3/h1-2,7H,(H,5,6)(H,8,9).
What are the key properties of 1H-pyrazol-4-ylcarbamic acid?
1H-pyrazol-4-ylcarbamic acid has a molecular weight of 127.10 g/mol, XLogP of 0.50, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazol-4-ylcarbamic acid is sourced from PubChem (CID 66846920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).