4-(1H-pyrazol-4-yl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine

C9H9N5 — CID 126663541

IUPAC4-(1H-pyrazol-4-yl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine
SMILESC1=CC2=C(c3cn[nH]c3)NC=NC2N1
InChIInChI=1S/C9H9N5/c1-2-10-9-7(1)8(11-5-12-9)6-3-13-14-4-6/h1-5,9-10H,(H,11,12)(H,13,14)
InChIKeyWESIXOFHUAEONW-UHFFFAOYSA-N
MW187.21 g/mol
LogP0.20
Rot. Bonds1

About 4-(1H-pyrazol-4-yl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine

4-(1H-pyrazol-4-yl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine (PubChem CID 126663541) has the molecular formula C9H9N5 and a molecular weight of 187.21 g/mol. Its IUPAC name is 4-(1H-pyrazol-4-yl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(1H-pyrazol-4-yl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine
PubChem CID126663541
Molecular FormulaC9H9N5
Molecular Weight187.21 g/mol
Exact Mass187.09
IUPAC Name4-(1H-pyrazol-4-yl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine
SMILESC1=CC2=C(c3cn[nH]c3)NC=NC2N1
InChIInChI=1S/C9H9N5/c1-2-10-9-7(1)8(11-5-12-9)6-3-13-14-4-6/h1-5,9-10H,(H,11,12)(H,13,14)
InChIKeyWESIXOFHUAEONW-UHFFFAOYSA-N
XLogP0.20
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.21
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole
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4-(1H-pyrazol-4-yl)benzenethiol
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methanamine;4-phenyl-1H-pyrazole
CID 174608925
4-[7-(1H-pyrazol-4-yl)naphthalen-2-yl]-1H-pyrazole
CID 168867710
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CID 167790808
5-methyl-3-(1H-pyrazol-4-yl)pyridazine
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CID 143756671
(3E)-4-(1H-pyrazol-4-yl)-8-azabicyclo[5.1.1]non-3-ene
CID 57485687

Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrazol-4-yl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(1H-pyrazol-4-yl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine (CID 126663541) is 4-(1H-pyrazol-4-yl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(1H-pyrazol-4-yl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(1H-pyrazol-4-yl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine is C1=CC2=C(c3cn[nH]c3)NC=NC2N1.
What is the InChIKey of 4-(1H-pyrazol-4-yl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is WESIXOFHUAEONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5/c1-2-10-9-7(1)8(11-5-12-9)6-3-13-14-4-6/h1-5,9-10H,(H,11,12)(H,13,14).
What are the key properties of 4-(1H-pyrazol-4-yl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine?
4-(1H-pyrazol-4-yl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 187.21 g/mol, XLogP of 0.20, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrazol-4-yl)-7,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 126663541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).