N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide

C19H25N5O4S — CID 139008471

IUPACN-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccccc1N1CCN(C(=O)Nc2ccnn2C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H25N5O4S/c1-28-17-5-3-2-4-16(17)22-9-11-23(12-10-22)19(25)21-18-6-8-20-24(18)15-7-13-29(26,27)14-15/h2-6,8,15H,7,9-14H2,1H3,(H,21,25)
InChIKeyTVVFULZWCBVQLH-UHFFFAOYSA-N
MW419.51 g/mol
LogP1.61
Rot. Bonds4

About N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide

N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide (PubChem CID 139008471) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
PubChem CID139008471
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
SMILESCOc1ccccc1N1CCN(C(=O)Nc2ccnn2C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C19H25N5O4S/c1-28-17-5-3-2-4-16(17)22-9-11-23(12-10-22)19(25)21-18-6-8-20-24(18)15-7-13-29(26,27)14-15/h2-6,8,15H,7,9-14H2,1H3,(H,21,25)
InChIKeyTVVFULZWCBVQLH-UHFFFAOYSA-N
XLogP1.61
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 52992895
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(3-phenylpropyl)-1,4-diazepane-1-carboxamide
CID 139008438
N-(1,1-dioxothiolan-3-yl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108949040
4-(2-ethoxyphenyl)-N-(2-methylpyrazol-3-yl)piperazine-1-carboxamide
CID 154737898
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 9249253
4-(2-methoxyphenyl)-N-pyrazin-2-ylpiperazine-1-carboxamide
CID 110492522
2-methoxy-N-[2-(1-methylpiperidin-4-yl)pyrazol-3-yl]benzamide
CID 24817787
N-cyclopentyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 17452485
N-ethyl-4-[5-[(2-methoxyphenyl)carbamoylamino]pyrazol-1-yl]piperidine-1-carboxamide
CID 42513641
N-[2-(dimethylamino)phenyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 71941690
2-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 109003360
4-(2-methoxyphenyl)-N-(2-pyridin-2-ylethyl)piperazine-1-carboxamide
CID 51274227

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide (CID 139008471) is N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide is COc1ccccc1N1CCN(C(=O)Nc2ccnn2C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide?
The InChIKey is TVVFULZWCBVQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-28-17-5-3-2-4-16(17)22-9-11-23(12-10-22)19(25)21-18-6-8-20-24(18)15-7-13-29(26,27)14-15/h2-6,8,15H,7,9-14H2,1H3,(H,21,25).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide?
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-4-(2-methoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 139008471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).