4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid

C19H20N6O3 — CID 87350427

IUPAC4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid
SMILESCCC(c1ccc(OC)cc1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=NO
InChIInChI=1S/C19H19N5O.HNO2/c1-3-17(13-4-6-15(25-2)7-5-13)24-11-14(10-23-24)18-16-8-9-20-19(16)22-12-21-18;2-1-3/h4-12,17H,3H2,1-2H3,(H,20,21,22);(H,2,3)
InChIKeyVUMHVYPZNKYDHR-UHFFFAOYSA-N
MW380.41 g/mol
LogP3.97
Rot. Bonds5

About 4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid

4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid (PubChem CID 87350427) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid.

Molecular Properties

Compound Name4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid
PubChem CID87350427
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid
SMILESCCC(c1ccc(OC)cc1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=NO
InChIInChI=1S/C19H19N5O.HNO2/c1-3-17(13-4-6-15(25-2)7-5-13)24-11-14(10-23-24)18-16-8-9-20-19(16)22-12-21-18;2-1-3/h4-12,17H,3H2,1-2H3,(H,20,21,22);(H,2,3)
InChIKeyVUMHVYPZNKYDHR-UHFFFAOYSA-N
XLogP3.97
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 87350428
4-[1-[1-(2-bromo-4-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 91503127
N,N-dimethyl-6-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyridin-2-amine
CID 91418714
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-heptan-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;molecular hydrogen
CID 158542075
3-[3-[(3-methoxyphenyl)methylsulfonyl]phenyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 57477932
molecular hydrogen;N-propan-2-yl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide
CID 158613024
4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57478028
3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propanenitrile;2,2,2-trifluoroacetic acid
CID 87066464
N-benzyl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide
CID 57477866
3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile
CID 57477780
3-(5-formylthiophen-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 44626034

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid?
The IUPAC name of 4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid (CID 87350427) is 4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid.
What is the SMILES notation for 4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid?
The canonical SMILES for 4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid is CCC(c1ccc(OC)cc1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=NO.
What is the InChIKey of 4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid?
The InChIKey is VUMHVYPZNKYDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O.HNO2/c1-3-17(13-4-6-15(25-2)7-5-13)24-11-14(10-23-24)18-16-8-9-20-19(16)22-12-21-18;2-1-3/h4-12,17H,3H2,1-2H3,(H,20,21,22);(H,2,3).
What are the key properties of 4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid?
4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid has a molecular weight of 380.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid is sourced from PubChem (CID 87350427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).