1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)pyrazole-4-carboxamide;(2Z,4Z)-3-chloro-2-ethyl-N,N-dimethylhexa-2,4-dien-1-amine;ethane

C24H40ClN5O2 — CID 145315915

IUPAC1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)pyrazole-4-carboxamide;(2Z,4Z)-3-chloro-2-ethyl-N,N-dimethylhexa-2,4-dien-1-amine;ethane
SMILESC/C=C\C(Cl)=C(/CC)CN(C)C.CC.NC(=O)c1cnn(C(=O)N2CC3CCCC3C2)c1
InChIInChI=1S/C12H16N4O2.C10H18ClN.C2H6/c13-11(17)10-4-14-16(7-10)12(18)15-5-8-2-1-3-9(8)6-15;1-5-7-10(11)9(6-2)8-12(3)4;1-2/h4,7-9H,1-3,5-6H2,(H2,13,17);5,7H,6,8H2,1-4H3;1-2H3/b;7-5-,10-9-;
InChIKeyRRLUYZXZEUJUNI-BYNVZBQFSA-N
MW466.07 g/mol
LogP4.74
Rot. Bonds5

About 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)pyrazole-4-carboxamide;(2Z,4Z)-3-chloro-2-ethyl-N,N-dimethylhexa-2,4-dien-1-amine;ethane

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)pyrazole-4-carboxamide;(2Z,4Z)-3-chloro-2-ethyl-N,N-dimethylhexa-2,4-dien-1-amine;ethane (PubChem CID 145315915) has the molecular formula C24H40ClN5O2 and a molecular weight of 466.07 g/mol. Its IUPAC name is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)pyrazole-4-carboxamide;(2Z,4Z)-3-chloro-2-ethyl-N,N-dimethylhexa-2,4-dien-1-amine;ethane.

Molecular Properties

Compound Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)pyrazole-4-carboxamide;(2Z,4Z)-3-chloro-2-ethyl-N,N-dimethylhexa-2,4-dien-1-amine;ethane
PubChem CID145315915
Molecular FormulaC24H40ClN5O2
Molecular Weight466.07 g/mol
Exact Mass465.29
IUPAC Name1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)pyrazole-4-carboxamide;(2Z,4Z)-3-chloro-2-ethyl-N,N-dimethylhexa-2,4-dien-1-amine;ethane
SMILESC/C=C\C(Cl)=C(/CC)CN(C)C.CC.NC(=O)c1cnn(C(=O)N2CC3CCCC3C2)c1
InChIInChI=1S/C12H16N4O2.C10H18ClN.C2H6/c13-11(17)10-4-14-16(7-10)12(18)15-5-8-2-1-3-9(8)6-15;1-5-7-10(11)9(6-2)8-12(3)4;1-2/h4,7-9H,1-3,5-6H2,(H2,13,17);5,7H,6,8H2,1-4H3;1-2H3/b;7-5-,10-9-;
InChIKeyRRLUYZXZEUJUNI-BYNVZBQFSA-N
XLogP4.74
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.07
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)pyrazole-4-carboxamide;(2Z,4Z)-3-chloro-2-ethyl-N,N-dimethylhexa-2,4-dien-1-amine;ethane?
The IUPAC name of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)pyrazole-4-carboxamide;(2Z,4Z)-3-chloro-2-ethyl-N,N-dimethylhexa-2,4-dien-1-amine;ethane (CID 145315915) is 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)pyrazole-4-carboxamide;(2Z,4Z)-3-chloro-2-ethyl-N,N-dimethylhexa-2,4-dien-1-amine;ethane.
What is the SMILES notation for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)pyrazole-4-carboxamide;(2Z,4Z)-3-chloro-2-ethyl-N,N-dimethylhexa-2,4-dien-1-amine;ethane?
The canonical SMILES for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)pyrazole-4-carboxamide;(2Z,4Z)-3-chloro-2-ethyl-N,N-dimethylhexa-2,4-dien-1-amine;ethane is C/C=C\C(Cl)=C(/CC)CN(C)C.CC.NC(=O)c1cnn(C(=O)N2CC3CCCC3C2)c1.
What is the InChIKey of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)pyrazole-4-carboxamide;(2Z,4Z)-3-chloro-2-ethyl-N,N-dimethylhexa-2,4-dien-1-amine;ethane?
The InChIKey is RRLUYZXZEUJUNI-BYNVZBQFSA-N. The full InChI is InChI=1S/C12H16N4O2.C10H18ClN.C2H6/c13-11(17)10-4-14-16(7-10)12(18)15-5-8-2-1-3-9(8)6-15;1-5-7-10(11)9(6-2)8-12(3)4;1-2/h4,7-9H,1-3,5-6H2,(H2,13,17);5,7H,6,8H2,1-4H3;1-2H3/b;7-5-,10-9-;.
What are the key properties of 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)pyrazole-4-carboxamide;(2Z,4Z)-3-chloro-2-ethyl-N,N-dimethylhexa-2,4-dien-1-amine;ethane?
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)pyrazole-4-carboxamide;(2Z,4Z)-3-chloro-2-ethyl-N,N-dimethylhexa-2,4-dien-1-amine;ethane has a molecular weight of 466.07 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)pyrazole-4-carboxamide;(2Z,4Z)-3-chloro-2-ethyl-N,N-dimethylhexa-2,4-dien-1-amine;ethane is sourced from PubChem (CID 145315915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).