N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide

C19H18N6O — CID 57477866

IUPACN-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide
SMILESCC(C(=O)NCc1ccccc1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C19H18N6O/c1-13(19(26)21-9-14-5-3-2-4-6-14)25-11-15(10-24-25)17-16-7-8-20-18(16)23-12-22-17/h2-8,10-13H,9H2,1H3,(H,21,26)(H,20,22,23)
InChIKeyBTFQYUJPLYJQKL-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.70
Rot. Bonds5

About N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide

N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide (PubChem CID 57477866) has the molecular formula C19H18N6O and a molecular weight of 346.39 g/mol. Its IUPAC name is N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide
PubChem CID57477866
Molecular FormulaC19H18N6O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC NameN-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide
SMILESCC(C(=O)NCc1ccccc1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C19H18N6O/c1-13(19(26)21-9-14-5-3-2-4-6-14)25-11-15(10-24-25)17-16-7-8-20-18(16)23-12-22-17/h2-8,10-13H,9H2,1H3,(H,21,26)(H,20,22,23)
InChIKeyBTFQYUJPLYJQKL-UHFFFAOYSA-N
XLogP2.70
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

molecular hydrogen;N-propan-2-yl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide
CID 158613024
N-benzyl-3-[[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]methyl]benzamide
CID 57477916
4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one
CID 66597305
(3R)-3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanoic acid
CID 130203785
4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 57477904
4-(1-heptan-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;molecular hydrogen
CID 158542075
5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 44625421
4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57478028
3-(4-methylsulfanylphenyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
CID 66597389
4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 87350428
4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid
CID 87350427
2-[4-(2-aminophenyl)pyrazol-1-yl]-N-ethylpropanamide
CID 63338077

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide?
The IUPAC name of N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide (CID 57477866) is N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide.
What is the SMILES notation for N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide?
The canonical SMILES for N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide is CC(C(=O)NCc1ccccc1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide?
The InChIKey is BTFQYUJPLYJQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O/c1-13(19(26)21-9-14-5-3-2-4-6-14)25-11-15(10-24-25)17-16-7-8-20-18(16)23-12-22-17/h2-8,10-13H,9H2,1H3,(H,21,26)(H,20,22,23).
What are the key properties of N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide?
N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide has a molecular weight of 346.39 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 57477866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).