N-[(3R)-3-[5-amino-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]but-2-ynamide

C23H23N5O2 — CID 141413548

IUPACN-[(3R)-3-[5-amino-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]but-2-ynamide
SMILESCC#CC(=O)NN1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)cc2N)C1
InChIInChI=1S/C23H23N5O2/c1-2-6-23(29)26-27-14-13-18(16-27)28-22(24)15-21(25-28)17-9-11-20(12-10-17)30-19-7-4-3-5-8-19/h3-5,7-12,15,18H,13-14,16,24H2,1H3,(H,26,29)/t18-/m1/s1
InChIKeyPOPNZGYCOTZBME-GOSISDBHSA-N
MW401.47 g/mol
LogP3.23
Rot. Bonds5

About N-[(3R)-3-[5-amino-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]but-2-ynamide

N-[(3R)-3-[5-amino-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]but-2-ynamide (PubChem CID 141413548) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[(3R)-3-[5-amino-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[(3R)-3-[5-amino-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]but-2-ynamide
PubChem CID141413548
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-[(3R)-3-[5-amino-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]but-2-ynamide
SMILESCC#CC(=O)NN1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)cc2N)C1
InChIInChI=1S/C23H23N5O2/c1-2-6-23(29)26-27-14-13-18(16-27)28-22(24)15-21(25-28)17-9-11-20(12-10-17)30-19-7-4-3-5-8-19/h3-5,7-12,15,18H,13-14,16,24H2,1H3,(H,26,29)/t18-/m1/s1
InChIKeyPOPNZGYCOTZBME-GOSISDBHSA-N
XLogP3.23
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(but-2-ynoylamino)methyl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983705
N-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]cyclobutyl]but-2-ynamide
CID 155578921
1-[4-[4-amino-3-(5-phenoxy-2-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]but-2-yn-1-one
CID 123161890
3-[5-amino-3-[4-(2-fluoro-4-methylphenoxy)phenyl]pyrazol-1-yl]piperidine-1-carbonitrile
CID 141408765
5-amino-1-[(4S)-1-but-2-ynoylazocan-4-yl]-3-(6-phenoxy-3-pyridinyl)pyrazole-4-carboxamide
CID 138549596
5-amino-1-[(3R)-1-[(Z)-4,4-dihydroxybut-2-enoyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
CID 129157921
2-[2-[(but-2-ynoylamino)methyl]pyrrolidin-1-yl]-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
CID 123807045
N-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-enamide;1-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-yn-1-one;methane
CID 159858306
5-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;1-(1-but-2-ynoylpiperidin-4-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide;3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-4-yl)pyrazole-4-carboxamide
CID 161201505
5-amino-N-methyl-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75202756
4-[(3S)-3-(but-2-ynoylamino)piperidin-1-yl]-6-(4-phenoxyphenyl)-1H-pyrrolo[3,2-c]pyridine-7-carboxamide
CID 171718787
6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 145372173

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[5-amino-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]but-2-ynamide?
The IUPAC name of N-[(3R)-3-[5-amino-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]but-2-ynamide (CID 141413548) is N-[(3R)-3-[5-amino-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]but-2-ynamide.
What is the SMILES notation for N-[(3R)-3-[5-amino-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]but-2-ynamide?
The canonical SMILES for N-[(3R)-3-[5-amino-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]but-2-ynamide is CC#CC(=O)NN1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)cc2N)C1.
What is the InChIKey of N-[(3R)-3-[5-amino-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]but-2-ynamide?
The InChIKey is POPNZGYCOTZBME-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-2-6-23(29)26-27-14-13-18(16-27)28-22(24)15-21(25-28)17-9-11-20(12-10-17)30-19-7-4-3-5-8-19/h3-5,7-12,15,18H,13-14,16,24H2,1H3,(H,26,29)/t18-/m1/s1.
What are the key properties of N-[(3R)-3-[5-amino-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]but-2-ynamide?
N-[(3R)-3-[5-amino-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]but-2-ynamide has a molecular weight of 401.47 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[5-amino-3-(4-phenoxyphenyl)pyrazol-1-yl]pyrrolidin-1-yl]but-2-ynamide is sourced from PubChem (CID 141413548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).