N-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide

C15H21N5O4S — CID 9352742

IUPACN-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=N\NC(=O)C(=O)NC1CC1
InChIInChI=1S/C15H21N5O4S/c1-9-13(7-16-18-15(22)14(21)17-11-3-4-11)10(2)20(19-9)12-5-6-25(23,24)8-12/h7,11-12H,3-6,8H2,1-2H3,(H,17,21)(H,18,22)/b16-7-/t12-/m1/s1
InChIKeyNAZBOGCRGBHAQL-YNUIFBACSA-N
MW367.43 g/mol
LogP-0.41
Rot. Bonds4

About N-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide

N-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide (PubChem CID 9352742) has the molecular formula C15H21N5O4S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide
PubChem CID9352742
Molecular FormulaC15H21N5O4S
Molecular Weight367.43 g/mol
Exact Mass367.13
IUPAC NameN-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide
SMILESCc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=N\NC(=O)C(=O)NC1CC1
InChIInChI=1S/C15H21N5O4S/c1-9-13(7-16-18-15(22)14(21)17-11-3-4-11)10(2)20(19-9)12-5-6-25(23,24)8-12/h7,11-12H,3-6,8H2,1-2H3,(H,17,21)(H,18,22)/b16-7-/t12-/m1/s1
InChIKeyNAZBOGCRGBHAQL-YNUIFBACSA-N
XLogP-0.41
TPSA122.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-propan-2-ylthiourea
CID 9146022
4-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9142909
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 9153502
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
CID 9142879
1-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-pentylthiourea
CID 9155115
3-chloro-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]benzamide
CID 9148640
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 51599562
1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 9145799
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143080
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143083
1-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(2-fluorophenyl)thiourea
CID 9144023
(2S)-N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide
CID 9154538

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide?
The IUPAC name of N-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide (CID 9352742) is N-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide.
What is the SMILES notation for N-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide?
The canonical SMILES for N-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide is Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1/C=N\NC(=O)C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide?
The InChIKey is NAZBOGCRGBHAQL-YNUIFBACSA-N. The full InChI is InChI=1S/C15H21N5O4S/c1-9-13(7-16-18-15(22)14(21)17-11-3-4-11)10(2)20(19-9)12-5-6-25(23,24)8-12/h7,11-12H,3-6,8H2,1-2H3,(H,17,21)(H,18,22)/b16-7-/t12-/m1/s1.
What are the key properties of N-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide?
N-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide has a molecular weight of 367.43 g/mol, XLogP of -0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N'-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]oxamide is sourced from PubChem (CID 9352742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).