2-(4-phenoxyphenyl)-7-[4-(prop-2-enoylamino)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide

C27H21N5O3 — CID 164609209

IUPAC2-(4-phenoxyphenyl)-7-[4-(prop-2-enoylamino)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide
SMILESC=CC(=O)Nc1ccc(-c2c[nH]n3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nc23)cc1
InChIInChI=1S/C27H21N5O3/c1-2-23(33)30-19-12-8-17(9-13-19)22-16-29-32-25(26(28)34)24(31-27(22)32)18-10-14-21(15-11-18)35-20-6-4-3-5-7-20/h2-16,29H,1H2,(H2,28,34)(H,30,33)
InChIKeyKRAFQQCQJXEIPJ-UHFFFAOYSA-N
MW463.50 g/mol
LogP5.01
Rot. Bonds7

About 2-(4-phenoxyphenyl)-7-[4-(prop-2-enoylamino)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide

2-(4-phenoxyphenyl)-7-[4-(prop-2-enoylamino)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide (PubChem CID 164609209) has the molecular formula C27H21N5O3 and a molecular weight of 463.50 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)-7-[4-(prop-2-enoylamino)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(4-phenoxyphenyl)-7-[4-(prop-2-enoylamino)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide
PubChem CID164609209
Molecular FormulaC27H21N5O3
Molecular Weight463.50 g/mol
Exact Mass463.16
IUPAC Name2-(4-phenoxyphenyl)-7-[4-(prop-2-enoylamino)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide
SMILESC=CC(=O)Nc1ccc(-c2c[nH]n3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nc23)cc1
InChIInChI=1S/C27H21N5O3/c1-2-23(33)30-19-12-8-17(9-13-19)22-16-29-32-25(26(28)34)24(31-27(22)32)18-10-14-21(15-11-18)35-20-6-4-3-5-7-20/h2-16,29H,1H2,(H2,28,34)(H,30,33)
InChIKeyKRAFQQCQJXEIPJ-UHFFFAOYSA-N
XLogP5.01
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenyl)-7-[4-(prop-2-enoylamino)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide?
The IUPAC name of 2-(4-phenoxyphenyl)-7-[4-(prop-2-enoylamino)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide (CID 164609209) is 2-(4-phenoxyphenyl)-7-[4-(prop-2-enoylamino)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide.
What is the SMILES notation for 2-(4-phenoxyphenyl)-7-[4-(prop-2-enoylamino)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide?
The canonical SMILES for 2-(4-phenoxyphenyl)-7-[4-(prop-2-enoylamino)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide is C=CC(=O)Nc1ccc(-c2c[nH]n3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nc23)cc1.
What is the InChIKey of 2-(4-phenoxyphenyl)-7-[4-(prop-2-enoylamino)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide?
The InChIKey is KRAFQQCQJXEIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3/c1-2-23(33)30-19-12-8-17(9-13-19)22-16-29-32-25(26(28)34)24(31-27(22)32)18-10-14-21(15-11-18)35-20-6-4-3-5-7-20/h2-16,29H,1H2,(H2,28,34)(H,30,33).
What are the key properties of 2-(4-phenoxyphenyl)-7-[4-(prop-2-enoylamino)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide?
2-(4-phenoxyphenyl)-7-[4-(prop-2-enoylamino)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide has a molecular weight of 463.50 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenyl)-7-[4-(prop-2-enoylamino)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide is sourced from PubChem (CID 164609209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).