4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-enoic acid

C8H11N3O2 — CID 170483095

IUPAC4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-enoic acid
SMILESCc1[nH]nc(N)c1C=CCC(=O)O
InChIInChI=1S/C8H11N3O2/c1-5-6(8(9)11-10-5)3-2-4-7(12)13/h2-3H,4H2,1H3,(H,12,13)(H3,9,10,11)
InChIKeyPMSXJURBGBCNSM-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.79
Rot. Bonds3

About 4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-enoic acid

4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-enoic acid (PubChem CID 170483095) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-enoic acid
PubChem CID170483095
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-enoic acid
SMILESCc1[nH]nc(N)c1C=CCC(=O)O
InChIInChI=1S/C8H11N3O2/c1-5-6(8(9)11-10-5)3-2-4-7(12)13/h2-3H,4H2,1H3,(H,12,13)(H3,9,10,11)
InChIKeyPMSXJURBGBCNSM-UHFFFAOYSA-N
XLogP0.79
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]but-3-enoic acid
CID 170483879
4-methyl-5-[(1Z,3Z)-penta-1,3-dienyl]-1H-pyrazol-3-amine
CID 89088651
5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrazol-3-amine
CID 129048961
[5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]hydrazine
CID 129060126
5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrazol-3-amine
CID 129060165
4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrazol-3-amine
CID 129071759
ethane;5-ethenyl-4-[(Z)-prop-1-enyl]-1H-pyrazol-3-amine
CID 143725771
4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1H-pyrazol-3-amine;ethane
CID 144934453
ethane;5-methyl-4-[(Z)-prop-1-enyl]-1H-pyrazol-3-amine
CID 145001403
4,5-bis[(Z)-prop-1-enyl]-1H-pyrazol-3-amine
CID 154946381
4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-1H-pyrazol-3-amine
CID 144934454
3-(3-amino-5-methyl-1H-pyrazol-4-yl)prop-2-en-1-ol
CID 169452905

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-enoic acid?
The IUPAC name of 4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-enoic acid (CID 170483095) is 4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-enoic acid.
What is the SMILES notation for 4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-enoic acid?
The canonical SMILES for 4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-enoic acid is Cc1[nH]nc(N)c1C=CCC(=O)O.
What is the InChIKey of 4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-enoic acid?
The InChIKey is PMSXJURBGBCNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-5-6(8(9)11-10-5)3-2-4-7(12)13/h2-3H,4H2,1H3,(H,12,13)(H3,9,10,11).
What are the key properties of 4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-enoic acid?
4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-enoic acid has a molecular weight of 181.19 g/mol, XLogP of 0.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-enoic acid is sourced from PubChem (CID 170483095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).