3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

C25H26ClN7O2 — CID 168927713

IUPAC3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3c(Cl)cc(C4CC4)c4c3cnn4C)c(C(N)=O)c2NC)C1
InChIInChI=1S/C25H26ClN7O2/c1-4-21(34)32-10-9-15(13-32)33-25(28-2)22(24(27)35)20(30-33)8-7-16-18-12-29-31(3)23(18)17(11-19(16)26)14-5-6-14/h4,11-12,14-15,28H,1,5-6,9-10,13H2,2-3H3,(H2,27,35)/t15-/m0/s1
InChIKeyHUSIDSZUKCHLGV-HNNXBMFYSA-N
MW491.98 g/mol
LogP2.80
Rot. Bonds5

About 3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 168927713) has the molecular formula C25H26ClN7O2 and a molecular weight of 491.98 g/mol. Its IUPAC name is 3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID168927713
Molecular FormulaC25H26ClN7O2
Molecular Weight491.98 g/mol
Exact Mass491.18
IUPAC Name3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3c(Cl)cc(C4CC4)c4c3cnn4C)c(C(N)=O)c2NC)C1
InChIInChI=1S/C25H26ClN7O2/c1-4-21(34)32-10-9-15(13-32)33-25(28-2)22(24(27)35)20(30-33)8-7-16-18-12-29-31(3)23(18)17(11-19(16)26)14-5-6-14/h4,11-12,14-15,28H,1,5-6,9-10,13H2,2-3H3,(H2,27,35)/t15-/m0/s1
InChIKeyHUSIDSZUKCHLGV-HNNXBMFYSA-N
XLogP2.80
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 52.80
H-Bond Donors ≤ 52
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-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 168927713) is 3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CC[C@H](n2nc(C#Cc3c(Cl)cc(C4CC4)c4c3cnn4C)c(C(N)=O)c2NC)C1.
What is the InChIKey of 3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is HUSIDSZUKCHLGV-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26ClN7O2/c1-4-21(34)32-10-9-15(13-32)33-25(28-2)22(24(27)35)20(30-33)8-7-16-18-12-29-31(3)23(18)17(11-19(16)26)14-5-6-14/h4,11-12,14-15,28H,1,5-6,9-10,13H2,2-3H3,(H2,27,35)/t15-/m0/s1.
What are the key properties of 3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 491.98 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-7-cyclopropyl-1-methylindazol-4-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 168927713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).