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

C12H18ClN3O3S — CID 65372701

IUPAC3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
SMILESCC(C)c1[nH]nc(C(=O)N(C)CC2CC2)c1S(=O)(=O)Cl
InChIInChI=1S/C12H18ClN3O3S/c1-7(2)9-11(20(13,18)19)10(15-14-9)12(17)16(3)6-8-4-5-8/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyWWJISWHCMFBXGO-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.94
Rot. Bonds5

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

3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride (PubChem CID 65372701) has the molecular formula C12H18ClN3O3S and a molecular weight of 319.81 g/mol. Its IUPAC name is 3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
PubChem CID65372701
Molecular FormulaC12H18ClN3O3S
Molecular Weight319.81 g/mol
Exact Mass319.08
IUPAC Name3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride
SMILESCC(C)c1[nH]nc(C(=O)N(C)CC2CC2)c1S(=O)(=O)Cl
InChIInChI=1S/C12H18ClN3O3S/c1-7(2)9-11(20(13,18)19)10(15-14-9)12(17)16(3)6-8-4-5-8/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyWWJISWHCMFBXGO-UHFFFAOYSA-N
XLogP1.94
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The IUPAC name of 3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride (CID 65372701) is 3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride is CC(C)c1[nH]nc(C(=O)N(C)CC2CC2)c1S(=O)(=O)Cl.
What is the InChIKey of 3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
The InChIKey is WWJISWHCMFBXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3S/c1-7(2)9-11(20(13,18)19)10(15-14-9)12(17)16(3)6-8-4-5-8/h7-8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride?
3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride has a molecular weight of 319.81 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl(methyl)carbamoyl]-5-propan-2-yl-1H-pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 65372701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).