(3S)-2-phenyl-5-N-prop-2-enyl-5-N-(thiophen-2-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide

C19H20N4O2S — CID 39999567

IUPAC(3S)-2-phenyl-5-N-prop-2-enyl-5-N-(thiophen-2-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESC=CCN(Cc1cccs1)C(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1
InChIInChI=1S/C19H20N4O2S/c1-2-10-22(13-15-9-6-11-26-15)19(25)16-12-17(18(20)24)23(21-16)14-7-4-3-5-8-14/h2-9,11,17H,1,10,12-13H2,(H2,20,24)/t17-/m0/s1
InChIKeyCRCUPIUPVBLIFR-KRWDZBQOSA-N
MW368.46 g/mol
LogP2.38
Rot. Bonds7

About (3S)-2-phenyl-5-N-prop-2-enyl-5-N-(thiophen-2-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide

(3S)-2-phenyl-5-N-prop-2-enyl-5-N-(thiophen-2-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide (PubChem CID 39999567) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is (3S)-2-phenyl-5-N-prop-2-enyl-5-N-(thiophen-2-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name(3S)-2-phenyl-5-N-prop-2-enyl-5-N-(thiophen-2-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide
PubChem CID39999567
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name(3S)-2-phenyl-5-N-prop-2-enyl-5-N-(thiophen-2-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide
SMILESC=CCN(Cc1cccs1)C(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1
InChIInChI=1S/C19H20N4O2S/c1-2-10-22(13-15-9-6-11-26-15)19(25)16-12-17(18(20)24)23(21-16)14-7-4-3-5-8-14/h2-9,11,17H,1,10,12-13H2,(H2,20,24)/t17-/m0/s1
InChIKeyCRCUPIUPVBLIFR-KRWDZBQOSA-N
XLogP2.38
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-phenyl-5-N-prop-2-enyl-5-N-(thiophen-2-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The IUPAC name of (3S)-2-phenyl-5-N-prop-2-enyl-5-N-(thiophen-2-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide (CID 39999567) is (3S)-2-phenyl-5-N-prop-2-enyl-5-N-(thiophen-2-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide.
What is the SMILES notation for (3S)-2-phenyl-5-N-prop-2-enyl-5-N-(thiophen-2-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The canonical SMILES for (3S)-2-phenyl-5-N-prop-2-enyl-5-N-(thiophen-2-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide is C=CCN(Cc1cccs1)C(=O)C1=NN(c2ccccc2)[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-2-phenyl-5-N-prop-2-enyl-5-N-(thiophen-2-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
The InChIKey is CRCUPIUPVBLIFR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-2-10-22(13-15-9-6-11-26-15)19(25)16-12-17(18(20)24)23(21-16)14-7-4-3-5-8-14/h2-9,11,17H,1,10,12-13H2,(H2,20,24)/t17-/m0/s1.
What are the key properties of (3S)-2-phenyl-5-N-prop-2-enyl-5-N-(thiophen-2-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide?
(3S)-2-phenyl-5-N-prop-2-enyl-5-N-(thiophen-2-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide has a molecular weight of 368.46 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-phenyl-5-N-prop-2-enyl-5-N-(thiophen-2-ylmethyl)-3,4-dihydropyrazole-3,5-dicarboxamide is sourced from PubChem (CID 39999567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).