3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid

C15H17N5O3S — CID 6072177

IUPAC3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid
SMILESCOc1ccc(-c2nn(CCC(=O)O)cc2/C=N\NC(N)=S)cc1
InChIInChI=1S/C15H17N5O3S/c1-23-12-4-2-10(3-5-12)14-11(8-17-18-15(16)24)9-20(19-14)7-6-13(21)22/h2-5,8-9H,6-7H2,1H3,(H,21,22)(H3,16,18,24)/b17-8-
InChIKeyWXJPYRRKVHGYPT-IUXPMGMMSA-N
MW347.40 g/mol
LogP1.20
Rot. Bonds7

About 3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid

3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid (PubChem CID 6072177) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid
PubChem CID6072177
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC Name3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid
SMILESCOc1ccc(-c2nn(CCC(=O)O)cc2/C=N\NC(N)=S)cc1
InChIInChI=1S/C15H17N5O3S/c1-23-12-4-2-10(3-5-12)14-11(8-17-18-15(16)24)9-20(19-14)7-6-13(21)22/h2-5,8-9H,6-7H2,1H3,(H,21,22)(H3,16,18,24)/b17-8-
InChIKeyWXJPYRRKVHGYPT-IUXPMGMMSA-N
XLogP1.20
TPSA114.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2,2-dicyanoethenyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid
CID 2103957
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CID 42559854
N-[(Z)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 9231529
3-[3-(3,4-dimethoxyphenyl)-4-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
CID 4099769
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide
CID 51061304
3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266299
(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 2512413
3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate
CID 7041410
1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea
CID 6882821
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 7976863
3-[4-[(Z)-3-amino-2-cyano-3-oxoprop-1-enyl]-3-(4-chlorophenyl)pyrazol-1-yl]propanoic acid
CID 7165581
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-methylthiadiazole-5-carboxamide
CID 6075112

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid (CID 6072177) is 3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid is COc1ccc(-c2nn(CCC(=O)O)cc2/C=N\NC(N)=S)cc1.
What is the InChIKey of 3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid?
The InChIKey is WXJPYRRKVHGYPT-IUXPMGMMSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-23-12-4-2-10(3-5-12)14-11(8-17-18-15(16)24)9-20(19-14)7-6-13(21)22/h2-5,8-9H,6-7H2,1H3,(H,21,22)(H3,16,18,24)/b17-8-.
What are the key properties of 3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid?
3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid has a molecular weight of 347.40 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-3-(4-methoxyphenyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 6072177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).