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

C25H27N7O3 — CID 167081917

IUPAC3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4CC)c(C(N)=O)c2NC)C/C1=C\OC
InChIInChI=1S/C25H27N7O3/c1-5-22(33)31-13-17(12-18(31)14-35-4)32-25(27-3)23(24(26)34)19(29-32)9-7-16-8-10-21-20(11-16)28-15-30(21)6-2/h5,8,10-11,14-15,17,27H,1,6,12-13H2,2-4H3,(H2,26,34)/b18-14+/t17-/m0/s1
InChIKeyDPCIUBCXSJTVQS-AATZCTEQSA-N
MW473.54 g/mol
LogP2.24
Rot. Bonds6

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

3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 167081917) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID167081917
Molecular FormulaC25H27N7O3
Molecular Weight473.54 g/mol
Exact Mass473.22
IUPAC Name3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4CC)c(C(N)=O)c2NC)C/C1=C\OC
InChIInChI=1S/C25H27N7O3/c1-5-22(33)31-13-17(12-18(31)14-35-4)32-25(27-3)23(24(26)34)19(29-32)9-7-16-8-10-21-20(11-16)28-15-30(21)6-2/h5,8,10-11,14-15,17,27H,1,6,12-13H2,2-4H3,(H2,26,34)/b18-14+/t17-/m0/s1
InChIKeyDPCIUBCXSJTVQS-AATZCTEQSA-N
XLogP2.24
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 167081917) is 3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)ncn4CC)c(C(N)=O)c2NC)C/C1=C\OC.
What is the InChIKey of 3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is DPCIUBCXSJTVQS-AATZCTEQSA-N. The full InChI is InChI=1S/C25H27N7O3/c1-5-22(33)31-13-17(12-18(31)14-35-4)32-25(27-3)23(24(26)34)19(29-32)9-7-16-8-10-21-20(11-16)28-15-30(21)6-2/h5,8,10-11,14-15,17,27H,1,6,12-13H2,2-4H3,(H2,26,34)/b18-14+/t17-/m0/s1.
What are the key properties of 3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 167081917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).