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

C26H30ClN7O3 — CID 168927828

IUPAC3-amino-5-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC.Cn1ncc2c(C#Cc3[nH]nc(N)c3C(N)=O)c(Cl)cc(C3CC3)c21
InChIInChI=1S/C17H15ClN6O.C9H15NO2/c1-24-15-10(8-2-3-8)6-12(18)9(11(15)7-21-24)4-5-13-14(17(20)25)16(19)23-22-13;1-3-9(11)10-6-4-5-8(10)7-12-2/h6-8H,2-3H2,1H3,(H2,20,25)(H3,19,22,23);3,8H,1,4-7H2,2H3
InChIKeyHQJJIULZLQJXFO-UHFFFAOYSA-N
MW524.03 g/mol
LogP2.72
Rot. Bonds5

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

3-amino-5-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 168927828) has the molecular formula C26H30ClN7O3 and a molecular weight of 524.03 g/mol. Its IUPAC name is 3-amino-5-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-amino-5-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID168927828
Molecular FormulaC26H30ClN7O3
Molecular Weight524.03 g/mol
Exact Mass523.21
IUPAC Name3-amino-5-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1COC.Cn1ncc2c(C#Cc3[nH]nc(N)c3C(N)=O)c(Cl)cc(C3CC3)c21
InChIInChI=1S/C17H15ClN6O.C9H15NO2/c1-24-15-10(8-2-3-8)6-12(18)9(11(15)7-21-24)4-5-13-14(17(20)25)16(19)23-22-13;1-3-9(11)10-6-4-5-8(10)7-12-2/h6-8H,2-3H2,1H3,(H2,20,25)(H3,19,22,23);3,8H,1,4-7H2,2H3
InChIKeyHQJJIULZLQJXFO-UHFFFAOYSA-N
XLogP2.72
TPSA145.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.03
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-amino-5-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-amino-5-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 168927828) is 3-amino-5-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-amino-5-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-amino-5-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1COC.Cn1ncc2c(C#Cc3[nH]nc(N)c3C(N)=O)c(Cl)cc(C3CC3)c21.
What is the InChIKey of 3-amino-5-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HQJJIULZLQJXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O.C9H15NO2/c1-24-15-10(8-2-3-8)6-12(18)9(11(15)7-21-24)4-5-13-14(17(20)25)16(19)23-22-13;1-3-9(11)10-6-4-5-8(10)7-12-2/h6-8H,2-3H2,1H3,(H2,20,25)(H3,19,22,23);3,8H,1,4-7H2,2H3.
What are the key properties of 3-amino-5-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
3-amino-5-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-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 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168927828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).