3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

C23H25N7O2 — CID 162381041

IUPAC3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C)c(C(N)=O)c2NC)C1
InChIInChI=1S/C23H25N7O2/c1-5-20(31)29-11-10-16(13-29)30-23(25-3)21(22(24)32)17(27-30)8-6-15-7-9-19-18(12-15)26-14(2)28(19)4/h5,7,9,12,16,25H,1,10-11,13H2,2-4H3,(H2,24,32)/t16-/m0/s1
InChIKeyCHCRNUSFDLTSCW-INIZCTEOSA-N
MW431.50 g/mol
LogP1.58
Rot. Bonds4

About 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 162381041) has the molecular formula C23H25N7O2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID162381041
Molecular FormulaC23H25N7O2
Molecular Weight431.50 g/mol
Exact Mass431.21
IUPAC Name3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(=O)N1CC[C@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C)c(C(N)=O)c2NC)C1
InChIInChI=1S/C23H25N7O2/c1-5-20(31)29-11-10-16(13-29)30-23(25-3)21(22(24)32)17(27-30)8-6-15-7-9-19-18(12-15)26-14(2)28(19)4/h5,7,9,12,16,25H,1,10-11,13H2,2-4H3,(H2,24,32)/t16-/m0/s1
InChIKeyCHCRNUSFDLTSCW-INIZCTEOSA-N
XLogP1.58
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 51.58
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-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 162381041) is 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1CC[C@H](n2nc(C#Cc3ccc4c(c3)nc(C)n4C)c(C(N)=O)c2NC)C1.
What is the InChIKey of 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is CHCRNUSFDLTSCW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N7O2/c1-5-20(31)29-11-10-16(13-29)30-23(25-3)21(22(24)32)17(27-30)8-6-15-7-9-19-18(12-15)26-14(2)28(19)4/h5,7,9,12,16,25H,1,10-11,13H2,2-4H3,(H2,24,32)/t16-/m0/s1.
What are the key properties of 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?
3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 431.50 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 162381041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).