(7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H25N5O3 — CID 137228128

IUPAC(7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)Nc1cccc([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)c1
InChIInChI=1S/C28H25N5O3/c1-2-24(34)31-20-8-6-7-19(17-20)23-15-16-30-28-25(27(29)35)26(32-33(23)28)18-11-13-22(14-12-18)36-21-9-4-3-5-10-21/h2-14,17,23,30H,1,15-16H2,(H2,29,35)(H,31,34)/t23-/m0/s1
InChIKeyDWCINJSURHVICU-QHCPKHFHSA-N
MW479.54 g/mol
LogP4.97
Rot. Bonds7

About (7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137228128) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is (7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137228128
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name(7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC=CC(=O)Nc1cccc([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)c1
InChIInChI=1S/C28H25N5O3/c1-2-24(34)31-20-8-6-7-19(17-20)23-15-16-30-28-25(27(29)35)26(32-33(23)28)18-11-13-22(14-12-18)36-21-9-4-3-5-10-21/h2-14,17,23,30H,1,15-16H2,(H2,29,35)(H,31,34)/t23-/m0/s1
InChIKeyDWCINJSURHVICU-QHCPKHFHSA-N
XLogP4.97
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.97
H-Bond Donors ≤ 53
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 (7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137228128) is (7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)Nc1cccc([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)c1.
What is the InChIKey of (7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DWCINJSURHVICU-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-2-24(34)31-20-8-6-7-19(17-20)23-15-16-30-28-25(27(29)35)26(32-33(23)28)18-11-13-22(14-12-18)36-21-9-4-3-5-10-21/h2-14,17,23,30H,1,15-16H2,(H2,29,35)(H,31,34)/t23-/m0/s1.
What are the key properties of (7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 479.54 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137228128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).