5-amino-N-[1-[4-chloro-7-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-6-yl]ethyl]-3-(ethylideneamino)-1H-pyrazole-4-carboxamide;ethane

C22H29ClN8O — CID 145307677

IUPAC5-amino-N-[1-[4-chloro-7-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-6-yl]ethyl]-3-(ethylideneamino)-1H-pyrazole-4-carboxamide;ethane
SMILESC/C=N/c1n[nH]c(N)c1C(=O)NC(C)c1cc(Cl)c2cn[nH]c2c1C1=CCNCC1.CC
InChIInChI=1S/C20H23ClN8O.C2H6/c1-3-24-19-16(18(22)28-29-19)20(30)26-10(2)12-8-14(21)13-9-25-27-17(13)15(12)11-4-6-23-7-5-11;1-2/h3-4,8-10,23H,5-7H2,1-2H3,(H,25,27)(H,26,30)(H3,22,28,29);1-2H3/b24-3+;
InChIKeyNBIPHPDNCHFYNE-HDSLPECQSA-N
MW456.98 g/mol
LogP4.14
Rot. Bonds5

About 5-amino-N-[1-[4-chloro-7-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-6-yl]ethyl]-3-(ethylideneamino)-1H-pyrazole-4-carboxamide;ethane

5-amino-N-[1-[4-chloro-7-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-6-yl]ethyl]-3-(ethylideneamino)-1H-pyrazole-4-carboxamide;ethane (PubChem CID 145307677) has the molecular formula C22H29ClN8O and a molecular weight of 456.98 g/mol. Its IUPAC name is 5-amino-N-[1-[4-chloro-7-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-6-yl]ethyl]-3-(ethylideneamino)-1H-pyrazole-4-carboxamide;ethane.

Molecular Properties

Compound Name5-amino-N-[1-[4-chloro-7-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-6-yl]ethyl]-3-(ethylideneamino)-1H-pyrazole-4-carboxamide;ethane
PubChem CID145307677
Molecular FormulaC22H29ClN8O
Molecular Weight456.98 g/mol
Exact Mass456.22
IUPAC Name5-amino-N-[1-[4-chloro-7-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-6-yl]ethyl]-3-(ethylideneamino)-1H-pyrazole-4-carboxamide;ethane
SMILESC/C=N/c1n[nH]c(N)c1C(=O)NC(C)c1cc(Cl)c2cn[nH]c2c1C1=CCNCC1.CC
InChIInChI=1S/C20H23ClN8O.C2H6/c1-3-24-19-16(18(22)28-29-19)20(30)26-10(2)12-8-14(21)13-9-25-27-17(13)15(12)11-4-6-23-7-5-11;1-2/h3-4,8-10,23H,5-7H2,1-2H3,(H,25,27)(H,26,30)(H3,22,28,29);1-2H3/b24-3+;
InChIKeyNBIPHPDNCHFYNE-HDSLPECQSA-N
XLogP4.14
TPSA136.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 54.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-[4-chloro-7-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-6-yl]ethyl]-3-(ethylideneamino)-1H-pyrazole-4-carboxamide;ethane?
The IUPAC name of 5-amino-N-[1-[4-chloro-7-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-6-yl]ethyl]-3-(ethylideneamino)-1H-pyrazole-4-carboxamide;ethane (CID 145307677) is 5-amino-N-[1-[4-chloro-7-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-6-yl]ethyl]-3-(ethylideneamino)-1H-pyrazole-4-carboxamide;ethane.
What is the SMILES notation for 5-amino-N-[1-[4-chloro-7-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-6-yl]ethyl]-3-(ethylideneamino)-1H-pyrazole-4-carboxamide;ethane?
The canonical SMILES for 5-amino-N-[1-[4-chloro-7-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-6-yl]ethyl]-3-(ethylideneamino)-1H-pyrazole-4-carboxamide;ethane is C/C=N/c1n[nH]c(N)c1C(=O)NC(C)c1cc(Cl)c2cn[nH]c2c1C1=CCNCC1.CC.
What is the InChIKey of 5-amino-N-[1-[4-chloro-7-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-6-yl]ethyl]-3-(ethylideneamino)-1H-pyrazole-4-carboxamide;ethane?
The InChIKey is NBIPHPDNCHFYNE-HDSLPECQSA-N. The full InChI is InChI=1S/C20H23ClN8O.C2H6/c1-3-24-19-16(18(22)28-29-19)20(30)26-10(2)12-8-14(21)13-9-25-27-17(13)15(12)11-4-6-23-7-5-11;1-2/h3-4,8-10,23H,5-7H2,1-2H3,(H,25,27)(H,26,30)(H3,22,28,29);1-2H3/b24-3+;.
What are the key properties of 5-amino-N-[1-[4-chloro-7-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-6-yl]ethyl]-3-(ethylideneamino)-1H-pyrazole-4-carboxamide;ethane?
5-amino-N-[1-[4-chloro-7-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-6-yl]ethyl]-3-(ethylideneamino)-1H-pyrazole-4-carboxamide;ethane has a molecular weight of 456.98 g/mol, XLogP of 4.14, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-[4-chloro-7-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indazol-6-yl]ethyl]-3-(ethylideneamino)-1H-pyrazole-4-carboxamide;ethane is sourced from PubChem (CID 145307677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).