butanedioic acid;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole

C18H20N4O6S — CID 130446997

IUPACbutanedioic acid;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2cnn(Cc3ccn[nH]3)c2)c1.O=C(O)CCC(=O)O
InChIInChI=1S/C14H14N4O2S.C4H6O4/c1-21(19,20)14-4-2-3-11(7-14)12-8-16-18(9-12)10-13-5-6-15-17-13;5-3(6)1-2-4(7)8/h2-9H,10H2,1H3,(H,15,17);1-2H2,(H,5,6)(H,7,8)
InChIKeyASUPHFYLQUTEDM-UHFFFAOYSA-N
MW420.45 g/mol
LogP1.66
Rot. Bonds7

About butanedioic acid;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole

butanedioic acid;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole (PubChem CID 130446997) has the molecular formula C18H20N4O6S and a molecular weight of 420.45 g/mol. Its IUPAC name is butanedioic acid;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole.

Molecular Properties

Compound Namebutanedioic acid;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole
PubChem CID130446997
Molecular FormulaC18H20N4O6S
Molecular Weight420.45 g/mol
Exact Mass420.11
IUPAC Namebutanedioic acid;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2cnn(Cc3ccn[nH]3)c2)c1.O=C(O)CCC(=O)O
InChIInChI=1S/C14H14N4O2S.C4H6O4/c1-21(19,20)14-4-2-3-11(7-14)12-8-16-18(9-12)10-13-5-6-15-17-13;5-3(6)1-2-4(7)8/h2-9H,10H2,1H3,(H,15,17);1-2H2,(H,5,6)(H,7,8)
InChIKeyASUPHFYLQUTEDM-UHFFFAOYSA-N
XLogP1.66
TPSA155.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze butanedioic acid;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole with MolForge

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Related Compounds

1-bromo-3-methylsulfonylbenzene;4-(3-methylsulfonylphenyl)-1H-pyrazole;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole;trimethyl-[2-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methoxy]ethyl]silane
CID 158149611
2-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]ethanol
CID 172649274
(Z)-but-2-enedioic acid;4-[3-(difluoromethoxy)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole
CID 118864441
1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole
CID 118864180
3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine
CID 164608356
[3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate
CID 174990227
[(Z)-3-fluoro-4-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]but-2-enyl] carbamate
CID 174990224
4-[3-chloro-5-(difluoromethyl)phenyl]-1-(1H-pyrazol-5-ylmethyl)pyrazole
CID 118864209
4-(3-methylsulfonylphenyl)pyridine-2-carboxylic acid
CID 53224214
2-[3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]phenyl]acetic acid
CID 166637739
3-(3-methylsulfonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117419417
6-methyl-4-(3-methylsulfonylphenyl)pyridine-3-carboxylic acid
CID 171390970

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole?
The IUPAC name of butanedioic acid;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole (CID 130446997) is butanedioic acid;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole.
What is the SMILES notation for butanedioic acid;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole?
The canonical SMILES for butanedioic acid;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole is CS(=O)(=O)c1cccc(-c2cnn(Cc3ccn[nH]3)c2)c1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole?
The InChIKey is ASUPHFYLQUTEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S.C4H6O4/c1-21(19,20)14-4-2-3-11(7-14)12-8-16-18(9-12)10-13-5-6-15-17-13;5-3(6)1-2-4(7)8/h2-9H,10H2,1H3,(H,15,17);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole?
butanedioic acid;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole has a molecular weight of 420.45 g/mol, XLogP of 1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;4-(3-methylsulfonylphenyl)-1-(1H-pyrazol-5-ylmethyl)pyrazole is sourced from PubChem (CID 130446997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).