N',5-dimethyl-4-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-N-[(Z)-4-oxobut-2-en-2-yl]pyrazole-1-carboximidamide

C19H28N6O2 — CID 145286861

IUPACN',5-dimethyl-4-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-N-[(Z)-4-oxobut-2-en-2-yl]pyrazole-1-carboximidamide
SMILESC/N=C(\N/C(C)=C\C=O)n1ncc(C(=O)N2CCC3(CCN(C)C3)C2)c1C
InChIInChI=1S/C19H28N6O2/c1-14(5-10-26)22-18(20-3)25-15(2)16(11-21-25)17(27)24-9-7-19(13-24)6-8-23(4)12-19/h5,10-11H,6-9,12-13H2,1-4H3,(H,20,22)/b14-5-
InChIKeyWLXIVQIIQIOMLZ-RZNTYIFUSA-N
MW372.47 g/mol
LogP0.89
Rot. Bonds3

About N',5-dimethyl-4-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-N-[(Z)-4-oxobut-2-en-2-yl]pyrazole-1-carboximidamide

N',5-dimethyl-4-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-N-[(Z)-4-oxobut-2-en-2-yl]pyrazole-1-carboximidamide (PubChem CID 145286861) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is N',5-dimethyl-4-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-N-[(Z)-4-oxobut-2-en-2-yl]pyrazole-1-carboximidamide.

Molecular Properties

Compound NameN',5-dimethyl-4-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-N-[(Z)-4-oxobut-2-en-2-yl]pyrazole-1-carboximidamide
PubChem CID145286861
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC NameN',5-dimethyl-4-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-N-[(Z)-4-oxobut-2-en-2-yl]pyrazole-1-carboximidamide
SMILESC/N=C(\N/C(C)=C\C=O)n1ncc(C(=O)N2CCC3(CCN(C)C3)C2)c1C
InChIInChI=1S/C19H28N6O2/c1-14(5-10-26)22-18(20-3)25-15(2)16(11-21-25)17(27)24-9-7-19(13-24)6-8-23(4)12-19/h5,10-11H,6-9,12-13H2,1-4H3,(H,20,22)/b14-5-
InChIKeyWLXIVQIIQIOMLZ-RZNTYIFUSA-N
XLogP0.89
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',5-dimethyl-4-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-N-[(Z)-4-oxobut-2-en-2-yl]pyrazole-1-carboximidamide?
The IUPAC name of N',5-dimethyl-4-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-N-[(Z)-4-oxobut-2-en-2-yl]pyrazole-1-carboximidamide (CID 145286861) is N',5-dimethyl-4-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-N-[(Z)-4-oxobut-2-en-2-yl]pyrazole-1-carboximidamide.
What is the SMILES notation for N',5-dimethyl-4-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-N-[(Z)-4-oxobut-2-en-2-yl]pyrazole-1-carboximidamide?
The canonical SMILES for N',5-dimethyl-4-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-N-[(Z)-4-oxobut-2-en-2-yl]pyrazole-1-carboximidamide is C/N=C(\N/C(C)=C\C=O)n1ncc(C(=O)N2CCC3(CCN(C)C3)C2)c1C.
What is the InChIKey of N',5-dimethyl-4-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-N-[(Z)-4-oxobut-2-en-2-yl]pyrazole-1-carboximidamide?
The InChIKey is WLXIVQIIQIOMLZ-RZNTYIFUSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-14(5-10-26)22-18(20-3)25-15(2)16(11-21-25)17(27)24-9-7-19(13-24)6-8-23(4)12-19/h5,10-11H,6-9,12-13H2,1-4H3,(H,20,22)/b14-5-.
What are the key properties of N',5-dimethyl-4-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-N-[(Z)-4-oxobut-2-en-2-yl]pyrazole-1-carboximidamide?
N',5-dimethyl-4-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-N-[(Z)-4-oxobut-2-en-2-yl]pyrazole-1-carboximidamide has a molecular weight of 372.47 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',5-dimethyl-4-(7-methyl-2,7-diazaspiro[4.4]nonane-2-carbonyl)-N-[(Z)-4-oxobut-2-en-2-yl]pyrazole-1-carboximidamide is sourced from PubChem (CID 145286861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).