5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide

C20H19ClN6O — CID 168927863

IUPAC5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide
SMILESCNc1n[nH]c(C#Cc2c(Cl)cc(C3CC3)c3c2cnn3C2CC2)c1C(N)=O
InChIInChI=1S/C20H19ClN6O/c1-23-20-17(19(22)28)16(25-26-20)7-6-12-14-9-24-27(11-4-5-11)18(14)13(8-15(12)21)10-2-3-10/h8-11H,2-5H2,1H3,(H2,22,28)(H2,23,25,26)
InChIKeyMFCMSJWWNRFVQL-UHFFFAOYSA-N
MW394.87 g/mol
LogP3.17
Rot. Bonds4

About 5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide

5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide (PubChem CID 168927863) has the molecular formula C20H19ClN6O and a molecular weight of 394.87 g/mol. Its IUPAC name is 5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide
PubChem CID168927863
Molecular FormulaC20H19ClN6O
Molecular Weight394.87 g/mol
Exact Mass394.13
IUPAC Name5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide
SMILESCNc1n[nH]c(C#Cc2c(Cl)cc(C3CC3)c3c2cnn3C2CC2)c1C(N)=O
InChIInChI=1S/C20H19ClN6O/c1-23-20-17(19(22)28)16(25-26-20)7-6-12-14-9-24-27(11-4-5-11)18(14)13(8-15(12)21)10-2-3-10/h8-11H,2-5H2,1H3,(H2,22,28)(H2,23,25,26)
InChIKeyMFCMSJWWNRFVQL-UHFFFAOYSA-N
XLogP3.17
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide (CID 168927863) is 5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide is CNc1n[nH]c(C#Cc2c(Cl)cc(C3CC3)c3c2cnn3C2CC2)c1C(N)=O.
What is the InChIKey of 5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide?
The InChIKey is MFCMSJWWNRFVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O/c1-23-20-17(19(22)28)16(25-26-20)7-6-12-14-9-24-27(11-4-5-11)18(14)13(8-15(12)21)10-2-3-10/h8-11H,2-5H2,1H3,(H2,22,28)(H2,23,25,26).
What are the key properties of 5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide?
5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide has a molecular weight of 394.87 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-chloro-1,7-dicyclopropylindazol-4-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 168927863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).