5-methyl-1-(3-methylsulfanylbutan-2-yl)-N-prop-2-enyl-N-pyridazin-4-ylpyrazole-4-carboxamide

C17H23N5OS — CID 171782345

IUPAC5-methyl-1-(3-methylsulfanylbutan-2-yl)-N-prop-2-enyl-N-pyridazin-4-ylpyrazole-4-carboxamide
SMILESC=CCN(C(=O)c1cnn(C(C)C(C)SC)c1C)c1ccnnc1
InChIInChI=1S/C17H23N5OS/c1-6-9-21(15-7-8-18-19-10-15)17(23)16-11-20-22(13(16)3)12(2)14(4)24-5/h6-8,10-12,14H,1,9H2,2-5H3
InChIKeyCMHUYTVAKOKTOM-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.13
Rot. Bonds7

About 5-methyl-1-(3-methylsulfanylbutan-2-yl)-N-prop-2-enyl-N-pyridazin-4-ylpyrazole-4-carboxamide

5-methyl-1-(3-methylsulfanylbutan-2-yl)-N-prop-2-enyl-N-pyridazin-4-ylpyrazole-4-carboxamide (PubChem CID 171782345) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 5-methyl-1-(3-methylsulfanylbutan-2-yl)-N-prop-2-enyl-N-pyridazin-4-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-methyl-1-(3-methylsulfanylbutan-2-yl)-N-prop-2-enyl-N-pyridazin-4-ylpyrazole-4-carboxamide
PubChem CID171782345
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name5-methyl-1-(3-methylsulfanylbutan-2-yl)-N-prop-2-enyl-N-pyridazin-4-ylpyrazole-4-carboxamide
SMILESC=CCN(C(=O)c1cnn(C(C)C(C)SC)c1C)c1ccnnc1
InChIInChI=1S/C17H23N5OS/c1-6-9-21(15-7-8-18-19-10-15)17(23)16-11-20-22(13(16)3)12(2)14(4)24-5/h6-8,10-12,14H,1,9H2,2-5H3
InChIKeyCMHUYTVAKOKTOM-UHFFFAOYSA-N
XLogP3.13
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-methyl-1-(3-methylsulfanylbutan-2-yl)-N-prop-2-enyl-N-pyridazin-4-ylpyrazole-4-carboxamide with MolForge

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Related Compounds

N-(cyclopropylmethyl)-5-methyl-1-(3-methylsulfanylbutan-2-yl)-N-pyridazin-4-ylpyrazole-4-carboxamide
CID 171782342
1-(4,4-difluorocyclohexyl)-N,5-dimethyl-N-pyridazin-4-ylpyrazole-4-carboxamide
CID 118030321
2-chloro-5-methylsulfanyl-N-phenyl-N-prop-2-enylbenzamide
CID 38113942
2-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)-propylamino]acetic acid
CID 120519573
1-[(2S)-butan-2-yl]-6-methyl-N,N-bis(prop-2-enyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 95152320
5-methyl-1-(1-methylsulfanylpropan-2-yl)pyrazole-4-carbothioic S-acid
CID 171782327
2-[(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonyl-prop-2-enylamino]acetic acid
CID 166273766
2-[2-methoxyethyl-(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]acetic acid
CID 120516233
1-butyl-3-methyl-1-pyridazin-4-ylurea
CID 70407071
2-fluoro-N-phenyl-N-prop-2-enylbenzamide
CID 78795026
N,4-dimethyl-2-propan-2-yl-N-pyridazin-4-ylpyrimidine-5-carboxamide
CID 53492979
3-cyclopropyl-N,1-dimethyl-N-pyridazin-4-ylpyrazole-4-carboxamide
CID 59607144

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3-methylsulfanylbutan-2-yl)-N-prop-2-enyl-N-pyridazin-4-ylpyrazole-4-carboxamide?
The IUPAC name of 5-methyl-1-(3-methylsulfanylbutan-2-yl)-N-prop-2-enyl-N-pyridazin-4-ylpyrazole-4-carboxamide (CID 171782345) is 5-methyl-1-(3-methylsulfanylbutan-2-yl)-N-prop-2-enyl-N-pyridazin-4-ylpyrazole-4-carboxamide.
What is the SMILES notation for 5-methyl-1-(3-methylsulfanylbutan-2-yl)-N-prop-2-enyl-N-pyridazin-4-ylpyrazole-4-carboxamide?
The canonical SMILES for 5-methyl-1-(3-methylsulfanylbutan-2-yl)-N-prop-2-enyl-N-pyridazin-4-ylpyrazole-4-carboxamide is C=CCN(C(=O)c1cnn(C(C)C(C)SC)c1C)c1ccnnc1.
What is the InChIKey of 5-methyl-1-(3-methylsulfanylbutan-2-yl)-N-prop-2-enyl-N-pyridazin-4-ylpyrazole-4-carboxamide?
The InChIKey is CMHUYTVAKOKTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-6-9-21(15-7-8-18-19-10-15)17(23)16-11-20-22(13(16)3)12(2)14(4)24-5/h6-8,10-12,14H,1,9H2,2-5H3.
What are the key properties of 5-methyl-1-(3-methylsulfanylbutan-2-yl)-N-prop-2-enyl-N-pyridazin-4-ylpyrazole-4-carboxamide?
5-methyl-1-(3-methylsulfanylbutan-2-yl)-N-prop-2-enyl-N-pyridazin-4-ylpyrazole-4-carboxamide has a molecular weight of 345.47 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3-methylsulfanylbutan-2-yl)-N-prop-2-enyl-N-pyridazin-4-ylpyrazole-4-carboxamide is sourced from PubChem (CID 171782345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).