5-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C26H30ClN7O3 — CID 168927689

IUPAC5-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC.CNc1n[nH]c(C#Cc2c(Cl)cc(C3CC3)c3[nH]ncc23)c1C(N)=O
InChIInChI=1S/C17H15ClN6O.C9H15NO2/c1-20-17-14(16(19)25)13(22-24-17)5-4-9-11-7-21-23-15(11)10(6-12(9)18)8-2-3-8;1-3-9(11)10-6-4-5-8(10)7-12-2/h6-8H,2-3H2,1H3,(H2,19,25)(H,21,23)(H2,20,22,24);3,8H,1,4-7H2,2H3
InChIKeyITEBASISNIWYJB-UHFFFAOYSA-N
MW524.03 g/mol
LogP3.17
Rot. Bonds6

About 5-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

5-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 168927689) has the molecular formula C26H30ClN7O3 and a molecular weight of 524.03 g/mol. Its IUPAC name is 5-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name5-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID168927689
Molecular FormulaC26H30ClN7O3
Molecular Weight524.03 g/mol
Exact Mass523.21
IUPAC Name5-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC.CNc1n[nH]c(C#Cc2c(Cl)cc(C3CC3)c3[nH]ncc23)c1C(N)=O
InChIInChI=1S/C17H15ClN6O.C9H15NO2/c1-20-17-14(16(19)25)13(22-24-17)5-4-9-11-7-21-23-15(11)10(6-12(9)18)8-2-3-8;1-3-9(11)10-6-4-5-8(10)7-12-2/h6-8H,2-3H2,1H3,(H2,19,25)(H,21,23)(H2,20,22,24);3,8H,1,4-7H2,2H3
InChIKeyITEBASISNIWYJB-UHFFFAOYSA-N
XLogP3.17
TPSA142.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.03
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 5-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 168927689) is 5-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 5-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 5-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1COC.CNc1n[nH]c(C#Cc2c(Cl)cc(C3CC3)c3[nH]ncc23)c1C(N)=O.
What is the InChIKey of 5-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ITEBASISNIWYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O.C9H15NO2/c1-20-17-14(16(19)25)13(22-24-17)5-4-9-11-7-21-23-15(11)10(6-12(9)18)8-2-3-8;1-3-9(11)10-6-4-5-8(10)7-12-2/h6-8H,2-3H2,1H3,(H2,19,25)(H,21,23)(H2,20,22,24);3,8H,1,4-7H2,2H3.
What are the key properties of 5-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
5-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 524.03 g/mol, XLogP of 3.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-chloro-7-cyclopropyl-1H-indazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168927689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).