4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

C16H20BrN5 — CID 126947072

IUPAC4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESBrc1cnn(C2CCN(c3ncnc4c3CCCCC4)C2)c1
InChIInChI=1S/C16H20BrN5/c17-12-8-20-22(9-12)13-6-7-21(10-13)16-14-4-2-1-3-5-15(14)18-11-19-16/h8-9,11,13H,1-7,10H2
InChIKeyOPXIMFMEFIPKJQ-UHFFFAOYSA-N
MW362.28 g/mol
LogP3.16
Rot. Bonds2

About 4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine

4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (PubChem CID 126947072) has the molecular formula C16H20BrN5 and a molecular weight of 362.28 g/mol. Its IUPAC name is 4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.

Molecular Properties

Compound Name4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
PubChem CID126947072
Molecular FormulaC16H20BrN5
Molecular Weight362.28 g/mol
Exact Mass361.09
IUPAC Name4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine
SMILESBrc1cnn(C2CCN(c3ncnc4c3CCCCC4)C2)c1
InChIInChI=1S/C16H20BrN5/c17-12-8-20-22(9-12)13-6-7-21(10-13)16-14-4-2-1-3-5-15(14)18-11-19-16/h8-9,11,13H,1-7,10H2
InChIKeyOPXIMFMEFIPKJQ-UHFFFAOYSA-N
XLogP3.16
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 126947061
4-(3-bromopyrrolidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 80669009
4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]thieno[3,2-d]pyrimidine
CID 126946921
4-[(3S)-3-(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 129489315
2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-5-methylpyrimidine
CID 126947069
4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 80669482
1-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)azetidin-3-yl]pyrazole-4-carboxamide
CID 126901107
1-(5,6,7,8-tetrahydroquinazolin-4-yl)piperidin-4-amine;dihydrochloride
CID 171689379
2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-1,3-thiazole
CID 126946853
[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]methanamine
CID 62831697
N-ethyl-1-(5,6,7,8-tetrahydroquinazolin-4-yl)pyrrolidin-3-amine
CID 141430986
4-(4-cyclopentyl-3-methylpiperazin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine
CID 166260518

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The IUPAC name of 4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine (CID 126947072) is 4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine.
What is the SMILES notation for 4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The canonical SMILES for 4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is Brc1cnn(C2CCN(c3ncnc4c3CCCCC4)C2)c1.
What is the InChIKey of 4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
The InChIKey is OPXIMFMEFIPKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN5/c17-12-8-20-22(9-12)13-6-7-21(10-13)16-14-4-2-1-3-5-15(14)18-11-19-16/h8-9,11,13H,1-7,10H2.
What are the key properties of 4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine?
4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine has a molecular weight of 362.28 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidine is sourced from PubChem (CID 126947072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).