5-methyl-4-[(propan-2-ylamino)methyl]-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-3-sulfonamide

C12H20N6O2S — CID 106016083

IUPAC5-methyl-4-[(propan-2-ylamino)methyl]-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-3-sulfonamide
SMILESCc1[nH]nc(S(=O)(=O)NCc2cn[nH]c2)c1CNC(C)C
InChIInChI=1S/C12H20N6O2S/c1-8(2)13-7-11-9(3)17-18-12(11)21(19,20)16-6-10-4-14-15-5-10/h4-5,8,13,16H,6-7H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyNOIOFMVDMHBCPS-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.42
Rot. Bonds7

About 5-methyl-4-[(propan-2-ylamino)methyl]-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-3-sulfonamide

5-methyl-4-[(propan-2-ylamino)methyl]-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-3-sulfonamide (PubChem CID 106016083) has the molecular formula C12H20N6O2S and a molecular weight of 312.40 g/mol. Its IUPAC name is 5-methyl-4-[(propan-2-ylamino)methyl]-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-3-sulfonamide.

Molecular Properties

Compound Name5-methyl-4-[(propan-2-ylamino)methyl]-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-3-sulfonamide
PubChem CID106016083
Molecular FormulaC12H20N6O2S
Molecular Weight312.40 g/mol
Exact Mass312.14
IUPAC Name5-methyl-4-[(propan-2-ylamino)methyl]-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-3-sulfonamide
SMILESCc1[nH]nc(S(=O)(=O)NCc2cn[nH]c2)c1CNC(C)C
InChIInChI=1S/C12H20N6O2S/c1-8(2)13-7-11-9(3)17-18-12(11)21(19,20)16-6-10-4-14-15-5-10/h4-5,8,13,16H,6-7H2,1-3H3,(H,14,15)(H,17,18)
InChIKeyNOIOFMVDMHBCPS-UHFFFAOYSA-N
XLogP0.42
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-difluoroethyl)-5-methyl-4-[(propan-2-ylamino)methyl]-1H-pyrazole-3-sulfonamide
CID 115409187
N-(1H-pyrazol-4-ylmethyl)propan-2-amine
CID 61000273
5-methyl-4-[(propan-2-ylamino)methyl]-N-(1,3,4-thiadiazol-2-yl)-1H-pyrazole-3-sulfonamide
CID 106081244
4-(1-aminoethyl)-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54982271
5-methyl-4-[(propan-2-ylamino)methyl]-N-(thiolan-3-yl)-1H-pyrazole-3-sulfonamide
CID 106086341
5-methyl-4-[(propan-2-ylamino)methyl]-N-(thian-3-yl)-1H-pyrazole-3-sulfonamide
CID 106081527
2-(1H-pyrazol-4-ylmethylsulfamoyl)propanoic acid
CID 61458135
4-(methylaminomethyl)-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-5-sulfonamide
CID 106016006
3,5-dimethyl-N-(1H-pyrazol-4-ylmethyl)-1,2-oxazole-4-sulfonamide
CID 54897462
3-methyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 54897411
2-amino-3,6-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 103171290
5-methyl-N-(2-propan-2-yloxyethyl)-4-(propylaminomethyl)-1H-pyrazole-3-sulfonamide
CID 106077561

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(propan-2-ylamino)methyl]-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-3-sulfonamide?
The IUPAC name of 5-methyl-4-[(propan-2-ylamino)methyl]-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-3-sulfonamide (CID 106016083) is 5-methyl-4-[(propan-2-ylamino)methyl]-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-3-sulfonamide.
What is the SMILES notation for 5-methyl-4-[(propan-2-ylamino)methyl]-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-3-sulfonamide?
The canonical SMILES for 5-methyl-4-[(propan-2-ylamino)methyl]-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-3-sulfonamide is Cc1[nH]nc(S(=O)(=O)NCc2cn[nH]c2)c1CNC(C)C.
What is the InChIKey of 5-methyl-4-[(propan-2-ylamino)methyl]-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-3-sulfonamide?
The InChIKey is NOIOFMVDMHBCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2S/c1-8(2)13-7-11-9(3)17-18-12(11)21(19,20)16-6-10-4-14-15-5-10/h4-5,8,13,16H,6-7H2,1-3H3,(H,14,15)(H,17,18).
What are the key properties of 5-methyl-4-[(propan-2-ylamino)methyl]-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-3-sulfonamide?
5-methyl-4-[(propan-2-ylamino)methyl]-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-3-sulfonamide has a molecular weight of 312.40 g/mol, XLogP of 0.42, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(propan-2-ylamino)methyl]-N-(1H-pyrazol-4-ylmethyl)-1H-pyrazole-3-sulfonamide is sourced from PubChem (CID 106016083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).