[4-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate

C20H25N3O3S — CID 74225649

IUPAC[4-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(NC(=O)CCS/C=C\c2ccccc2)cn1
InChIInChI=1S/C20H25N3O3S/c1-20(2,3)19(25)26-15-23-14-17(13-21-23)22-18(24)10-12-27-11-9-16-7-5-4-6-8-16/h4-9,11,13-14H,10,12,15H2,1-3H3,(H,22,24)/b11-9-
InChIKeyMYQRLRRKCJHYEG-LUAWRHEFSA-N
MW387.51 g/mol
LogP4.16
Rot. Bonds8

About [4-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate

[4-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 74225649) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is [4-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID74225649
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name[4-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1cc(NC(=O)CCS/C=C\c2ccccc2)cn1
InChIInChI=1S/C20H25N3O3S/c1-20(2,3)19(25)26-15-23-14-17(13-21-23)22-18(24)10-12-27-11-9-16-7-5-4-6-8-16/h4-9,11,13-14H,10,12,15H2,1-3H3,(H,22,24)/b11-9-
InChIKeyMYQRLRRKCJHYEG-LUAWRHEFSA-N
XLogP4.16
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-pyrrol-1-ylbenzoyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate
CID 3670386
[4-(but-2-ynoxycarbonylamino)pyrazol-1-yl]methyl 2,2-dimethylpropanoate
CID 3810996
[4-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate
CID 3868399
4-[3-(2-phenylethenylsulfanyl)propanoylamino]-1H-imidazole-5-carboxamide
CID 3554021
methyl 2-[4-(3-methylsulfanylpropanoylamino)pyrazol-1-yl]acetate
CID 54904175
[4-[(3-bromoadamantane-1-carbonyl)amino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate
CID 3716793
2-[4-(4-aminobutanoylamino)pyrazol-1-yl]acetic acid
CID 61285548
N-(1-benzylpyrazol-4-yl)-3-chloropropanamide
CID 54867188
3-phenyl-N-[1-(2-phenylethyl)pyrazol-4-yl]propanamide
CID 95744744
amino-[4-[2-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]ethyl]phenyl]methanediolate
CID 159115550
6-[(Z)-2-phenylethenyl]sulfanylhexan-2-one
CID 10561697
N-(1-benzylpyrazol-4-yl)-4-(2-phenylethoxy)butanamide
CID 55947082

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate (CID 74225649) is [4-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1cc(NC(=O)CCS/C=C\c2ccccc2)cn1.
What is the InChIKey of [4-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is MYQRLRRKCJHYEG-LUAWRHEFSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-20(2,3)19(25)26-15-23-14-17(13-21-23)22-18(24)10-12-27-11-9-16-7-5-4-6-8-16/h4-9,11,13-14H,10,12,15H2,1-3H3,(H,22,24)/b11-9-.
What are the key properties of [4-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate?
[4-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 387.51 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(Z)-2-phenylethenyl]sulfanylpropanoylamino]pyrazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 74225649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).