trans-(1S,3R)-1-[[5-[4-(hydroxymethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

C19H19N3O5S2 — CID 70897921

IUPACtrans-(1S,3R)-1-[[5-[4-(hydroxymethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-n2cc(CO)cn2)s1)C(=O)O
InChIInChI=1S/C19H19N3O5S2/c1-12-17(14-5-3-2-4-6-14)19(12,18(24)25)21-29(26,27)16-8-7-15(28-16)22-10-13(11-23)9-20-22/h2-10,12,17,21,23H,11H2,1H3,(H,24,25)/t12?,17-,19+/m1/s1
InChIKeyJSKJVJMJMNIDPI-MKFRLIFGSA-N
MW433.51 g/mol
LogP1.96
Rot. Bonds7

About trans-(1S,3R)-1-[[5-[4-(hydroxymethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid

trans-(1S,3R)-1-[[5-[4-(hydroxymethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 70897921) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is trans-(1S,3R)-1-[[5-[4-(hydroxymethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-1-[[5-[4-(hydroxymethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID70897921
Molecular FormulaC19H19N3O5S2
Molecular Weight433.51 g/mol
Exact Mass433.08
IUPAC Nametrans-(1S,3R)-1-[[5-[4-(hydroxymethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-n2cc(CO)cn2)s1)C(=O)O
InChIInChI=1S/C19H19N3O5S2/c1-12-17(14-5-3-2-4-6-14)19(12,18(24)25)21-29(26,27)16-8-7-15(28-16)22-10-13(11-23)9-20-22/h2-10,12,17,21,23H,11H2,1H3,(H,24,25)/t12?,17-,19+/m1/s1
InChIKeyJSKJVJMJMNIDPI-MKFRLIFGSA-N
XLogP1.96
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

trans-(1S,3R)-1-[[5-(4-chloropyrazol-1-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70897999
(1S,2R,3R)-1-[[5-(4-chloropyrazol-1-yl)-4-methylthiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 52951843
cis-(1S,3S)-2-methyl-1-[[5-(5-methyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
CID 59692633
trans-(1S,3R)-1-[[5-(4-chloro-2-fluorophenyl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 70897992
(1S,2R,3R)-1-[[5-(5-ethoxycarbonyl-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 67525230
(1S,2R,3R)-1-[[5-[5-(methoxymethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 67524777
(1S,2R,3R)-1-[[5-(5-cyano-1,2-oxazol-3-yl)thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid
CID 67524895
trans-(1S,3R)-2-methyl-3-phenyl-1-[[6-[4-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]sulfonylamino]cyclopropane-1-carboxylic acid;hydrochloride
CID 159806279
5-(4-ethynylpyrazol-1-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
CID 87432379
trans-(1S,3R)-2-methyl-3-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxamide
CID 70897881
5-methyl-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-2-sulfonamide
CID 31111062
cis-(1S,3S)-2-methyl-1-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]sulfonylamino]-3-phenylcyclopropane-1-carboxylic acid
CID 59692900

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-1-[[5-[4-(hydroxymethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-1-[[5-[4-(hydroxymethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid (CID 70897921) is trans-(1S,3R)-1-[[5-[4-(hydroxymethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-1-[[5-[4-(hydroxymethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-1-[[5-[4-(hydroxymethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is CC1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-n2cc(CO)cn2)s1)C(=O)O.
What is the InChIKey of trans-(1S,3R)-1-[[5-[4-(hydroxymethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is JSKJVJMJMNIDPI-MKFRLIFGSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-12-17(14-5-3-2-4-6-14)19(12,18(24)25)21-29(26,27)16-8-7-15(28-16)22-10-13(11-23)9-20-22/h2-10,12,17,21,23H,11H2,1H3,(H,24,25)/t12?,17-,19+/m1/s1.
What are the key properties of trans-(1S,3R)-1-[[5-[4-(hydroxymethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid?
trans-(1S,3R)-1-[[5-[4-(hydroxymethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 433.51 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-1-[[5-[4-(hydroxymethyl)pyrazol-1-yl]thiophen-2-yl]sulfonylamino]-2-methyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70897921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).