[1-[(4-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamic acid

C12H12N4O3 — CID 90939816

IUPAC[1-[(4-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamic acid
SMILESCC(=O)c1ccnc(Cn2cc(NC(=O)O)cn2)c1
InChIInChI=1S/C12H12N4O3/c1-8(17)9-2-3-13-10(4-9)6-16-7-11(5-14-16)15-12(18)19/h2-5,7,15H,6H2,1H3,(H,18,19)
InChIKeySRWOAQUPMDUANP-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.62
Rot. Bonds4

About [1-[(4-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamic acid

[1-[(4-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamic acid (PubChem CID 90939816) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is [1-[(4-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[(4-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamic acid
PubChem CID90939816
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC Name[1-[(4-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamic acid
SMILESCC(=O)c1ccnc(Cn2cc(NC(=O)O)cn2)c1
InChIInChI=1S/C12H12N4O3/c1-8(17)9-2-3-13-10(4-9)6-16-7-11(5-14-16)15-12(18)19/h2-5,7,15H,6H2,1H3,(H,18,19)
InChIKeySRWOAQUPMDUANP-UHFFFAOYSA-N
XLogP1.62
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamic acid?
The IUPAC name of [1-[(4-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamic acid (CID 90939816) is [1-[(4-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamic acid.
What is the SMILES notation for [1-[(4-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamic acid?
The canonical SMILES for [1-[(4-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamic acid is CC(=O)c1ccnc(Cn2cc(NC(=O)O)cn2)c1.
What is the InChIKey of [1-[(4-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamic acid?
The InChIKey is SRWOAQUPMDUANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-8(17)9-2-3-13-10(4-9)6-16-7-11(5-14-16)15-12(18)19/h2-5,7,15H,6H2,1H3,(H,18,19).
What are the key properties of [1-[(4-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamic acid?
[1-[(4-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamic acid has a molecular weight of 260.25 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-acetyl-2-pyridinyl)methyl]pyrazol-4-yl]carbamic acid is sourced from PubChem (CID 90939816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).