4-chloro-2-(2-ethylpyrazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

C14H17ClN4 — CID 114556653

IUPAC4-chloro-2-(2-ethylpyrazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESCCn1nccc1-c1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C14H17ClN4/c1-2-19-12(8-9-16-19)14-17-11-7-5-3-4-6-10(11)13(15)18-14/h8-9H,2-7H2,1H3
InChIKeyTXHRQYVDHMFTMI-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.28
Rot. Bonds2

About 4-chloro-2-(2-ethylpyrazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

4-chloro-2-(2-ethylpyrazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 114556653) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is 4-chloro-2-(2-ethylpyrazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-(2-ethylpyrazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID114556653
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC Name4-chloro-2-(2-ethylpyrazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESCCn1nccc1-c1nc(Cl)c2c(n1)CCCCC2
InChIInChI=1S/C14H17ClN4/c1-2-19-12(8-9-16-19)14-17-11-7-5-3-4-6-10(11)13(15)18-14/h8-9H,2-7H2,1H3
InChIKeyTXHRQYVDHMFTMI-UHFFFAOYSA-N
XLogP3.28
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-ethylpyrazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 4-chloro-2-(2-ethylpyrazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 114556653) is 4-chloro-2-(2-ethylpyrazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 4-chloro-2-(2-ethylpyrazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 4-chloro-2-(2-ethylpyrazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is CCn1nccc1-c1nc(Cl)c2c(n1)CCCCC2.
What is the InChIKey of 4-chloro-2-(2-ethylpyrazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is TXHRQYVDHMFTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c1-2-19-12(8-9-16-19)14-17-11-7-5-3-4-6-10(11)13(15)18-14/h8-9H,2-7H2,1H3.
What are the key properties of 4-chloro-2-(2-ethylpyrazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
4-chloro-2-(2-ethylpyrazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 276.77 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-ethylpyrazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 114556653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).