2-(3-chloro-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H24ClN5O3 — CID 136970122

IUPAC2-(3-chloro-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)c(Cl)c4)nn32)C1
InChIInChI=1S/C25H24ClN5O3/c1-2-21(32)30-13-16(14-30)19-10-11-28-25-22(24(27)33)23(29-31(19)25)15-8-9-20(18(26)12-15)34-17-6-4-3-5-7-17/h2-9,12,16,19,28H,1,10-11,13-14H2,(H2,27,33)
InChIKeyMJLAXJYQTXNTEN-UHFFFAOYSA-N
MW477.95 g/mol
LogP4.10
Rot. Bonds6

About 2-(3-chloro-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

2-(3-chloro-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136970122) has the molecular formula C25H24ClN5O3 and a molecular weight of 477.95 g/mol. Its IUPAC name is 2-(3-chloro-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name2-(3-chloro-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136970122
Molecular FormulaC25H24ClN5O3
Molecular Weight477.95 g/mol
Exact Mass477.16
IUPAC Name2-(3-chloro-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)N1CC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)c(Cl)c4)nn32)C1
InChIInChI=1S/C25H24ClN5O3/c1-2-21(32)30-13-16(14-30)19-10-11-28-25-22(24(27)33)23(29-31(19)25)15-8-9-20(18(26)12-15)34-17-6-4-3-5-7-17/h2-9,12,16,19,28H,1,10-11,13-14H2,(H2,27,33)
InChIKeyMJLAXJYQTXNTEN-UHFFFAOYSA-N
XLogP4.10
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-chloro-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 2-(3-chloro-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136970122) is 2-(3-chloro-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 2-(3-chloro-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 2-(3-chloro-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)N1CC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)c(Cl)c4)nn32)C1.
What is the InChIKey of 2-(3-chloro-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MJLAXJYQTXNTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O3/c1-2-21(32)30-13-16(14-30)19-10-11-28-25-22(24(27)33)23(29-31(19)25)15-8-9-20(18(26)12-15)34-17-6-4-3-5-7-17/h2-9,12,16,19,28H,1,10-11,13-14H2,(H2,27,33).
What are the key properties of 2-(3-chloro-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
2-(3-chloro-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 477.95 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-phenoxyphenyl)-7-(1-prop-2-enoylazetidin-3-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136970122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).