7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C24H23N5O3 — CID 136983705

IUPAC7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC#CC(=O)NCC1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21
InChIInChI=1S/C24H23N5O3/c1-2-6-20(30)27-15-17-13-14-26-24-21(23(25)31)22(28-29(17)24)16-9-11-19(12-10-16)32-18-7-4-3-5-8-18/h3-5,7-12,17,26H,13-15H2,1H3,(H2,25,31)(H,27,30)
InChIKeyQWOJCOUKWDBABP-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.94
Rot. Bonds6

About 7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136983705) has the molecular formula C24H23N5O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is 7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136983705
Molecular FormulaC24H23N5O3
Molecular Weight429.48 g/mol
Exact Mass429.18
IUPAC Name7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC#CC(=O)NCC1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21
InChIInChI=1S/C24H23N5O3/c1-2-6-20(30)27-15-17-13-14-26-24-21(23(25)31)22(28-29(17)24)16-9-11-19(12-10-16)32-18-7-4-3-5-8-18/h3-5,7-12,17,26H,13-15H2,1H3,(H2,25,31)(H,27,30)
InChIKeyQWOJCOUKWDBABP-UHFFFAOYSA-N
XLogP2.94
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-formyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]methyl]prop-2-enamide;methanamine
CID 144736205
(7R)-7-(3-aminophenyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228120
(2S,6R)-11-(4-phenoxyphenyl)-1,4,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide
CID 136970117
2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
CID 123807045
(7S)-2-(4-phenylmethoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 163402557
(7S)-2-(4-phenoxyphenyl)-7-[3-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228128
2-[4-[(E)-4-[4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethylcarbamic acid
CID 136970127
(2R,3R)-2,3-dibenzoyloxybutanedioic acid;bis((7S)-2-(4-phenoxyphenyl)-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide)
CID 175750221
7-[3-(3-chloropropanoylamino)cyclohexa-1,3-dien-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137138564
(7S)-7-[1-[2-[2-(2-aminoethoxy)ethoxy]acetyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 163211370
N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide
CID 155578921
2-[4-(4-fluorophenoxy)phenyl]-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983709

Frequently Asked Questions

What is the IUPAC name of 7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136983705) is 7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CC#CC(=O)NCC1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21.
What is the InChIKey of 7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is QWOJCOUKWDBABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3/c1-2-6-20(30)27-15-17-13-14-26-24-21(23(25)31)22(28-29(17)24)16-9-11-19(12-10-16)32-18-7-4-3-5-8-18/h3-5,7-12,17,26H,13-15H2,1H3,(H2,25,31)(H,27,30).
What are the key properties of 7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136983705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).