4-(1-isothiocyanatoethyl)-1-methylpyrazole

C7H9N3S — CID 130520621

IUPAC4-(1-isothiocyanatoethyl)-1-methylpyrazole
SMILESCC(N=C=S)c1cnn(C)c1
InChIInChI=1S/C7H9N3S/c1-6(8-5-11)7-3-9-10(2)4-7/h3-4,6H,1-2H3
InChIKeyQXJHNDUCBCNVHN-UHFFFAOYSA-N
MW167.24 g/mol
LogP1.58
Rot. Bonds2

About 4-(1-isothiocyanatoethyl)-1-methylpyrazole

4-(1-isothiocyanatoethyl)-1-methylpyrazole (PubChem CID 130520621) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is 4-(1-isothiocyanatoethyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-(1-isothiocyanatoethyl)-1-methylpyrazole
PubChem CID130520621
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name4-(1-isothiocyanatoethyl)-1-methylpyrazole
SMILESCC(N=C=S)c1cnn(C)c1
InChIInChI=1S/C7H9N3S/c1-6(8-5-11)7-3-9-10(2)4-7/h3-4,6H,1-2H3
InChIKeyQXJHNDUCBCNVHN-UHFFFAOYSA-N
XLogP1.58
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(1-methylpyrazol-4-yl)butan-1-ol
CID 61088216
(1S)-1-(1-methylpyrazol-4-yl)prop-2-yn-1-ol
CID 130563311
1-(1-methylpyrazol-4-yl)ethylthiourea
CID 130520619
N-ethyl-1-(1-methylpyrazol-4-yl)ethanamine
CID 43492401
1-methyl-4-propan-2-ylpyrazole;4-propan-2-ylpyridine
CID 163486860
1-ethyl-4-propan-2-ylpyrazole;1-methyl-4-propan-2-ylpyrazole
CID 163865872
2-[hydroxy-(1-methylpyrazol-4-yl)methyl]butanenitrile
CID 79137488
1-methyl-4-pent-1-yn-3-ylpyrazole
CID 171526023
N-[1-(1-methylpyrazol-4-yl)ethyl]formamide
CID 130520642
(1R)-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 93094324
2-methyl-N-[1-(1-methylpyrazol-4-yl)ethyl]but-3-yn-2-amine
CID 63998523
N-methyl-3-(1-methylpyrazol-4-yl)butan-1-amine
CID 81011779

Frequently Asked Questions

What is the IUPAC name of 4-(1-isothiocyanatoethyl)-1-methylpyrazole?
The IUPAC name of 4-(1-isothiocyanatoethyl)-1-methylpyrazole (CID 130520621) is 4-(1-isothiocyanatoethyl)-1-methylpyrazole.
What is the SMILES notation for 4-(1-isothiocyanatoethyl)-1-methylpyrazole?
The canonical SMILES for 4-(1-isothiocyanatoethyl)-1-methylpyrazole is CC(N=C=S)c1cnn(C)c1.
What is the InChIKey of 4-(1-isothiocyanatoethyl)-1-methylpyrazole?
The InChIKey is QXJHNDUCBCNVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c1-6(8-5-11)7-3-9-10(2)4-7/h3-4,6H,1-2H3.
What are the key properties of 4-(1-isothiocyanatoethyl)-1-methylpyrazole?
4-(1-isothiocyanatoethyl)-1-methylpyrazole has a molecular weight of 167.24 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isothiocyanatoethyl)-1-methylpyrazole is sourced from PubChem (CID 130520621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).