(7S)-7-[1-(4-hydroxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H29N5O4 — CID 136983787

IUPAC(7S)-7-[1-(4-hydroxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCN(C(=O)C#CCO)CC1
InChIInChI=1S/C28H29N5O4/c29-27(36)25-26(20-8-10-22(11-9-20)37-21-5-2-1-3-6-21)31-33-23(12-15-30-28(25)33)19-13-16-32(17-14-19)24(35)7-4-18-34/h1-3,5-6,8-11,19,23,30,34H,12-18H2,(H2,29,36)/t23-/m0/s1
InChIKeySSYAMKKNCFUJMB-QHCPKHFHSA-N
MW499.57 g/mol
LogP3.03
Rot. Bonds5

About (7S)-7-[1-(4-hydroxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(7S)-7-[1-(4-hydroxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983787) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is (7S)-7-[1-(4-hydroxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(7S)-7-[1-(4-hydroxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136983787
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name(7S)-7-[1-(4-hydroxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESNC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCN(C(=O)C#CCO)CC1
InChIInChI=1S/C28H29N5O4/c29-27(36)25-26(20-8-10-22(11-9-20)37-21-5-2-1-3-6-21)31-33-23(12-15-30-28(25)33)19-13-16-32(17-14-19)24(35)7-4-18-34/h1-3,5-6,8-11,19,23,30,34H,12-18H2,(H2,29,36)/t23-/m0/s1
InChIKeySSYAMKKNCFUJMB-QHCPKHFHSA-N
XLogP3.03
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7S)-7-[1-(4-hydroxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[1-(4-hydroxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (7S)-7-[1-(4-hydroxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983787) is (7S)-7-[1-(4-hydroxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (7S)-7-[1-(4-hydroxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (7S)-7-[1-(4-hydroxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCN(C(=O)C#CCO)CC1.
What is the InChIKey of (7S)-7-[1-(4-hydroxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SSYAMKKNCFUJMB-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29N5O4/c29-27(36)25-26(20-8-10-22(11-9-20)37-21-5-2-1-3-6-21)31-33-23(12-15-30-28(25)33)19-13-16-32(17-14-19)24(35)7-4-18-34/h1-3,5-6,8-11,19,23,30,34H,12-18H2,(H2,29,36)/t23-/m0/s1.
What are the key properties of (7S)-7-[1-(4-hydroxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(7S)-7-[1-(4-hydroxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 499.57 g/mol, XLogP of 3.03, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[1-(4-hydroxybut-2-ynoyl)piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).