3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride

C12H18ClN3O3S — CID 65397766

IUPAC3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
SMILESCC(C)c1[nH]nc(C(=O)NC2CC2(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C12H18ClN3O3S/c1-6(2)8-10(20(13,18)19)9(16-15-8)11(17)14-7-5-12(7,3)4/h6-7H,5H2,1-4H3,(H,14,17)(H,15,16)
InChIKeyHXWWKQYOUQVULY-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.99
Rot. Bonds4

About 3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride

3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65397766) has the molecular formula C12H18ClN3O3S and a molecular weight of 319.81 g/mol. Its IUPAC name is 3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
PubChem CID65397766
Molecular FormulaC12H18ClN3O3S
Molecular Weight319.81 g/mol
Exact Mass319.08
IUPAC Name3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
SMILESCC(C)c1[nH]nc(C(=O)NC2CC2(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C12H18ClN3O3S/c1-6(2)8-10(20(13,18)19)9(16-15-8)11(17)14-7-5-12(7,3)4/h6-7H,5H2,1-4H3,(H,14,17)(H,15,16)
InChIKeyHXWWKQYOUQVULY-UHFFFAOYSA-N
XLogP1.99
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dimethylbutylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65395941
3-(3-methoxypropylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65368308
3-(pentylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65369045
3-(piperidine-1-carbonyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65367147
4-amino-N-(2,2-dimethylcyclopropyl)-5-ethyl-1H-pyrazole-3-carboxamide
CID 62081497
3-[(4,4-dimethylcyclohexyl)carbamoyl]-5-methyl-1H-pyrazole-4-sulfonyl chloride
CID 65398616
3-(diethylcarbamoyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65368456
3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65372701
3-(morpholine-4-carbonyl)-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65370256
3-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
CID 65396865
3-(cyclohexylcarbamoyl)-5-propyl-1H-pyrazole-4-sulfonyl chloride
CID 65367058
oxolan-3-ylmethyl 4-chlorosulfonyl-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 65373946

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride (CID 65397766) is 3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride is CC(C)c1[nH]nc(C(=O)NC2CC2(C)C)c1S(=O)(=O)Cl.
What is the InChIKey of 3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is HXWWKQYOUQVULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3S/c1-6(2)8-10(20(13,18)19)9(16-15-8)11(17)14-7-5-12(7,3)4/h6-7H,5H2,1-4H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 319.81 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethylcyclopropyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65397766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).