1-prop-2-enyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea

C9H10N6O — CID 13011919

IUPAC1-prop-2-enyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESC=CCNC(=O)Nc1ncnc2[nH]ncc12
InChIInChI=1S/C9H10N6O/c1-2-3-10-9(16)14-7-6-4-13-15-8(6)12-5-11-7/h2,4-5H,1,3H2,(H3,10,11,12,13,14,15,16)
InChIKeyBOPWGHYWISXCFL-UHFFFAOYSA-N
MW218.22 g/mol
LogP0.66
Rot. Bonds3

About 1-prop-2-enyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea

1-prop-2-enyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (PubChem CID 13011919) has the molecular formula C9H10N6O and a molecular weight of 218.22 g/mol. Its IUPAC name is 1-prop-2-enyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.

Molecular Properties

Compound Name1-prop-2-enyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
PubChem CID13011919
Molecular FormulaC9H10N6O
Molecular Weight218.22 g/mol
Exact Mass218.09
IUPAC Name1-prop-2-enyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
SMILESC=CCNC(=O)Nc1ncnc2[nH]ncc12
InChIInChI=1S/C9H10N6O/c1-2-3-10-9(16)14-7-6-4-13-15-8(6)12-5-11-7/h2,4-5H,1,3H2,(H3,10,11,12,13,14,15,16)
InChIKeyBOPWGHYWISXCFL-UHFFFAOYSA-N
XLogP0.66
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrazolo[3,4-d]pyrimidin-4-amine
CID 75420
N,N-Dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 221159
n-Methyl-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CID 221158
N'-(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)propanohydrazide
CID 16194259
N-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 219754
N-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 221086
4-N,6-N-dimethyl-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 223696
4-Hydrazinyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
CID 219785
1-(1H-pyrazolo(3,4-d)pyrimidin-4-yl)piperazine dihydrochloride
CID 67539839
N-ethyl-N-propyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 223708
3,5,6,8,10,11-Hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,11-tetraen-7-one
CID 136748380
Pyrazolo[3,4-d]pyrimidine, 4-(6-ethylhexyl)amino-
CID 228297

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The IUPAC name of 1-prop-2-enyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea (CID 13011919) is 1-prop-2-enyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea.
What is the SMILES notation for 1-prop-2-enyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The canonical SMILES for 1-prop-2-enyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is C=CCNC(=O)Nc1ncnc2[nH]ncc12.
What is the InChIKey of 1-prop-2-enyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
The InChIKey is BOPWGHYWISXCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O/c1-2-3-10-9(16)14-7-6-4-13-15-8(6)12-5-11-7/h2,4-5H,1,3H2,(H3,10,11,12,13,14,15,16).
What are the key properties of 1-prop-2-enyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea?
1-prop-2-enyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea has a molecular weight of 218.22 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea is sourced from PubChem (CID 13011919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).